 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/finished/crystal_high_Zn_re_ligand_NBO.com
 Output=/home/long/gaussian/Cu_coord output1/plusglu/ligand_bound/newligand/Energy Calculations/finished/crystal_high_Zn_re_ligand_NBO.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-11456.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=     11459.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                28-Jun-2020 
 ******************************************
 %mem=6GB
 %chk=crystal_high_Zn_re_ligand_NBO.chk
 --------------------------------------------------------------
 # b3pw91/6-311++g(3df,3pd) pop=(nbo,savenbo) geom=connectivity
 --------------------------------------------------------------
 1/38=1,57=2/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1616,11=2,16=1,25=1,30=1,74=-6/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7;
 99/5=1,9=1/99;
 ----
 5h8x
 ----
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 1
 Zn                    0.75944  -0.39487  -0.22331 
 C                     2.98275  -2.51787  -1.5799 
 O                     2.28272  -1.46794  -1.70419 
 N                     2.44038  -3.71063  -1.18986 
 C                     1.00344  -3.90008  -0.97619 
 C                     0.52521  -3.44035   0.40889 
 O                     0.98945  -2.36982   0.92679 
 N                    -0.44869  -4.17781   0.9825 
 H                     0.45005  -3.26418  -1.67914 
 H                     0.75047  -4.94894  -1.1639 
 H                     3.05554  -4.50557  -1.06494 
 H                    -0.80406  -4.98166   0.47496 
 C                    -1.21373  -3.74757   2.16913 
 H                    -1.37167  -4.60159   2.83576 
 H                    -0.64151  -2.97842   2.69171 
 H                    -2.1737   -3.32858   1.84519 
 C                     4.46995  -2.51088  -1.88428 
 H                     4.61641  -2.32745  -2.95534 
 H                     4.94282  -1.68647  -1.34117 
 H                     4.96965  -3.44888  -1.62136 
 
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        0.759440   -0.394874   -0.223311
      2          6           0        2.982754   -2.517874   -1.579896
      3          8           0        2.282721   -1.467935   -1.704189
      4          7           0        2.440382   -3.710626   -1.189861
      5          6           0        1.003443   -3.900075   -0.976185
      6          6           0        0.525210   -3.440349    0.408889
      7          8           0        0.989446   -2.369824    0.926792
      8          7           0       -0.448690   -4.177811    0.982495
      9          1           0        0.450045   -3.264179   -1.679137
     10          1           0        0.750472   -4.948939   -1.163896
     11          1           0        3.055537   -4.505569   -1.064943
     12          1           0       -0.804058   -4.981658    0.474959
     13          6           0       -1.213728   -3.747568    2.169125
     14          1           0       -1.371671   -4.601591    2.835757
     15          1           0       -0.641506   -2.978416    2.691711
     16          1           0       -2.173700   -3.328579    1.845188
     17          6           0        4.469945   -2.510876   -1.884282
     18          1           0        4.616405   -2.327449   -2.955342
     19          1           0        4.942818   -1.686474   -1.341170
     20          1           0        4.969650   -3.448880   -1.621360
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  Zn   0.000000
     2  C    3.360145   0.000000
     3  O    2.380093   1.268017   0.000000
     4  N    3.841093   1.367096   2.306307   0.000000
     5  C    3.593437   2.488497   2.842859   1.465040   0.000000
     6  C    3.119208   3.293288   3.382951   2.509369   1.535736
     7  O    2.296969   3.206038   3.067250   2.895373   2.441963
     8  N    4.150200   4.593043   4.692793   3.644740   2.454028
     9  H    3.232347   2.642240   2.566286   2.097653   1.097613
    10  H    4.650192   3.326592   3.841496   2.095206   1.095146
    11  H    4.783118   2.054606   3.198922   1.012894   2.141399
    12  H    4.895988   4.963125   5.159762   3.861805   2.557870
    13  C    4.567023   5.760014   5.694247   4.963534   3.851244
    14  H    5.621032   6.542239   6.617061   5.615262   4.545788
    15  H    4.139407   5.620853   5.491502   5.010066   4.124169
    16  H    4.635582   6.243193   5.993310   5.535994   4.287306
    17  C    4.583027   1.518037   2.429837   2.457793   3.843325
    18  H    5.106370   2.144045   2.783923   3.124928   4.409502
    19  H    4.518682   2.142444   2.693633   3.222153   4.533422
    20  H    5.385848   2.194595   3.339250   2.579128   4.043591
                    6          7          8          9         10
     6  C    0.000000
     7  O    1.276621   0.000000
     8  N    1.349576   2.310878   0.000000
     9  H    2.096792   2.807435   2.954104   0.000000
    10  H    2.190945   3.328651   2.576746   1.787217   0.000000
    11  H    3.115996   3.577310   4.071736   2.950741   2.349403
    12  H    2.036407   3.200388   1.014913   3.026985   2.259088
    13  C    2.493335   2.880199   1.475968   4.220299   4.050976
    14  H    3.291858   3.768263   2.113306   5.048919   4.541075
    15  H    2.604973   2.478977   2.096937   4.514140   4.548216
    16  H    3.059340   3.430474   2.107390   4.394207   4.497881
    17  C    4.656553   4.476149   5.932120   4.095015   4.505284
    18  H    5.412437   5.312964   6.677244   4.456985   5.002692
    19  H    5.064982   4.608662   6.377659   4.773718   5.315155
    20  H    4.886208   4.847625   6.055560   4.523746   4.501212
                   11         12         13         14         15
    11  H    0.000000
    12  H    4.182635   0.000000
    13  C    5.409287   2.135651   0.000000
    14  H    5.901258   2.457642   1.094851   0.000000
    15  H    5.487511   2.992222   1.091847   1.785662   0.000000
    16  H    6.099105   2.546786   1.096373   1.801399   1.785171
    17  C    2.578889   6.283780   7.089686   7.795790   6.876426
    18  H    3.279348   6.942133   7.890966   8.635138   7.743293
    19  H    3.403737   6.868999   7.380606   8.112792   7.008418
    20  H    2.256107   6.330850   7.258867   7.836261   7.092883
                   16         17         18         19         20
    16  H    0.000000
    17  C    7.662611   0.000000
    18  H    8.375731   1.096479   0.000000
    19  H    7.968326   1.094632   1.767186   0.000000
    20  H    7.940962   1.094845   1.778173   1.784741   0.000000
 Stoichiometry    C5H10N2O2Zn(2+)
 Framework group  C1[X(C5H10N2O2Zn)]
 Deg. of freedom    54
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1         30           0        0.116757    1.963352   -0.093173
      2          6           0        2.047384   -0.785502   -0.009200
      3          8           0        1.869033    0.391654   -0.445503
      4          7           0        1.087431   -1.752999   -0.115935
      5          6           0       -0.179771   -1.543177   -0.820574
      6          6           0       -1.245181   -0.839971    0.033174
      7          8           0       -0.917504    0.120720    0.807425
      8          7           0       -2.520912   -1.240337   -0.150053
      9          1           0       -0.012214   -0.859422   -1.662689
     10          1           0       -0.538086   -2.504622   -1.203430
     11          1           0        1.268686   -2.663148    0.289934
     12          1           0       -2.701457   -1.971790   -0.830075
     13          6           0       -3.693490   -0.511278    0.371501
     14          1           0       -4.436739   -1.224824    0.741816
     15          1           0       -3.366656    0.132405    1.190635
     16          1           0       -4.117473    0.106662   -0.428762
     17          6           0        3.358306   -1.192665    0.638983
     18          1           0        4.155756   -1.160926   -0.112902
     19          1           0        3.612232   -0.468217    1.419312
     20          1           0        3.331888   -2.196767    1.074604
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      1.1439417      0.7396444      0.4832514
 Standard basis: 6-311++G(3df,3pd) (5D, 7F)
 There are   695 symmetry adapted cartesian basis functions of A   symmetry.
 There are   612 symmetry adapted basis functions of A   symmetry.
   612 basis functions,   861 primitive gaussians,   695 cartesian basis functions
    49 alpha electrons       49 beta electrons
       nuclear repulsion energy       778.2837984130 Hartrees.
 NAtoms=   20 NActive=   20 NUniq=   20 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
 NBasis=   612 RedAO= T EigKep=  6.41D-06  NBF=   612
 NBsUse=   612 1.00D-06 EigRej= -1.00D+00 NBFU=   612
 ExpMin= 1.53D-02 ExpMax= 3.16D+05 ExpMxC= 1.12D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  408 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  408 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3PW91) =  -2235.14745003     A.U. after   16 cycles
            NFock= 16  Conv=0.74D-08     -V/T= 2.0018

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues -- -347.66606 -42.61620 -37.61795 -37.61642 -37.61621
 Alpha  occ. eigenvalues --  -19.45481 -19.44199 -14.67806 -14.65970 -10.60667
 Alpha  occ. eigenvalues --  -10.59402 -10.52723 -10.47051 -10.43515  -5.26804
 Alpha  occ. eigenvalues --   -3.66267  -3.65928  -3.65881  -1.38046  -1.36441
 Alpha  occ. eigenvalues --   -1.25521  -1.24488  -1.07690  -1.02083  -0.98169
 Alpha  occ. eigenvalues --   -0.93845  -0.93660  -0.93526  -0.93516  -0.93227
 Alpha  occ. eigenvalues --   -0.91439  -0.90573  -0.84099  -0.82318  -0.81815
 Alpha  occ. eigenvalues --   -0.79032  -0.76762  -0.75687  -0.73078  -0.72231
 Alpha  occ. eigenvalues --   -0.71654  -0.69411  -0.67723  -0.66727  -0.65525
 Alpha  occ. eigenvalues --   -0.63712  -0.60718  -0.59307  -0.58633
 Alpha virt. eigenvalues --   -0.52081  -0.34359  -0.33557  -0.31850  -0.29456
 Alpha virt. eigenvalues --   -0.27299  -0.23965  -0.22684  -0.21260  -0.19693
 Alpha virt. eigenvalues --   -0.18320  -0.17727  -0.17443  -0.16830  -0.16269
 Alpha virt. eigenvalues --   -0.15280  -0.14917  -0.14469  -0.13822  -0.13641
 Alpha virt. eigenvalues --   -0.13279  -0.13046  -0.12285  -0.12105  -0.11830
 Alpha virt. eigenvalues --   -0.11390  -0.10444  -0.09803  -0.09540  -0.09095
 Alpha virt. eigenvalues --   -0.08449  -0.08374  -0.07490  -0.07093  -0.06722
 Alpha virt. eigenvalues --   -0.06207  -0.06156  -0.05454  -0.05222  -0.05170
 Alpha virt. eigenvalues --   -0.04176  -0.04117  -0.03416  -0.03336  -0.03063
 Alpha virt. eigenvalues --   -0.02421  -0.02351  -0.01824  -0.01516  -0.01234
 Alpha virt. eigenvalues --   -0.00574  -0.00059   0.00627   0.00984   0.01190
 Alpha virt. eigenvalues --    0.01698   0.02365   0.03238   0.04087   0.05227
 Alpha virt. eigenvalues --    0.05307   0.05656   0.06295   0.06641   0.07037
 Alpha virt. eigenvalues --    0.07506   0.07579   0.08536   0.08778   0.10123
 Alpha virt. eigenvalues --    0.10692   0.11257   0.11775   0.12272   0.13132
 Alpha virt. eigenvalues --    0.13705   0.14645   0.15444   0.15855   0.16353
 Alpha virt. eigenvalues --    0.17178   0.17655   0.18249   0.19298   0.19877
 Alpha virt. eigenvalues --    0.20978   0.21398   0.21952   0.22382   0.23374
 Alpha virt. eigenvalues --    0.24675   0.25782   0.26228   0.27186   0.27569
 Alpha virt. eigenvalues --    0.28038   0.28701   0.28951   0.29559   0.30202
 Alpha virt. eigenvalues --    0.31051   0.31362   0.31504   0.32432   0.33098
 Alpha virt. eigenvalues --    0.33286   0.33486   0.34131   0.35025   0.35443
 Alpha virt. eigenvalues --    0.36122   0.36861   0.37207   0.38769   0.39743
 Alpha virt. eigenvalues --    0.40991   0.41770   0.42563   0.42699   0.43393
 Alpha virt. eigenvalues --    0.43704   0.45707   0.46417   0.47246   0.48259
 Alpha virt. eigenvalues --    0.49107   0.49694   0.50255   0.51385   0.52207
 Alpha virt. eigenvalues --    0.53339   0.54088   0.54513   0.55611   0.56174
 Alpha virt. eigenvalues --    0.57276   0.57591   0.59069   0.59579   0.60477
 Alpha virt. eigenvalues --    0.60642   0.61759   0.62252   0.62938   0.63925
 Alpha virt. eigenvalues --    0.65021   0.65605   0.66280   0.67145   0.68515
 Alpha virt. eigenvalues --    0.68941   0.70303   0.70665   0.70963   0.71914
 Alpha virt. eigenvalues --    0.73788   0.74108   0.74297   0.75786   0.76599
 Alpha virt. eigenvalues --    0.77718   0.78809   0.79007   0.79385   0.82003
 Alpha virt. eigenvalues --    0.82719   0.83716   0.84208   0.85024   0.85479
 Alpha virt. eigenvalues --    0.88396   0.89062   0.89780   0.91248   0.91336
 Alpha virt. eigenvalues --    0.94063   0.96013   0.97461   0.98538   1.00461
 Alpha virt. eigenvalues --    1.01691   1.03559   1.05110   1.07057   1.08190
 Alpha virt. eigenvalues --    1.10905   1.11361   1.13035   1.13691   1.15908
 Alpha virt. eigenvalues --    1.17509   1.18632   1.21265   1.21924   1.24592
 Alpha virt. eigenvalues --    1.25855   1.26042   1.26982   1.29645   1.30877
 Alpha virt. eigenvalues --    1.31815   1.34873   1.35693   1.37557   1.39722
 Alpha virt. eigenvalues --    1.40612   1.41788   1.43020   1.44153   1.44437
 Alpha virt. eigenvalues --    1.44991   1.46417   1.47396   1.48076   1.48292
 Alpha virt. eigenvalues --    1.49536   1.50063   1.51213   1.52780   1.53277
 Alpha virt. eigenvalues --    1.53703   1.55390   1.56395   1.56945   1.58080
 Alpha virt. eigenvalues --    1.59699   1.59979   1.61527   1.62942   1.66305
 Alpha virt. eigenvalues --    1.67426   1.68539   1.69593   1.70646   1.71428
 Alpha virt. eigenvalues --    1.72905   1.75908   1.76591   1.77747   1.79070
 Alpha virt. eigenvalues --    1.80308   1.82258   1.85089   1.87290   1.88854
 Alpha virt. eigenvalues --    1.90679   1.91940   1.93775   1.94374   1.97730
 Alpha virt. eigenvalues --    1.99891   2.00580   2.01889   2.02524   2.03873
 Alpha virt. eigenvalues --    2.07065   2.08076   2.11426   2.13756   2.14173
 Alpha virt. eigenvalues --    2.16982   2.19863   2.20549   2.24125   2.26179
 Alpha virt. eigenvalues --    2.28344   2.29568   2.30913   2.32158   2.34217
 Alpha virt. eigenvalues --    2.34809   2.35280   2.37001   2.37765   2.38413
 Alpha virt. eigenvalues --    2.39767   2.41980   2.44946   2.47724   2.49663
 Alpha virt. eigenvalues --    2.52037   2.53058   2.54223   2.55278   2.56878
 Alpha virt. eigenvalues --    2.58236   2.59064   2.60546   2.62076   2.63540
 Alpha virt. eigenvalues --    2.65820   2.66932   2.68434   2.69834   2.71055
 Alpha virt. eigenvalues --    2.72843   2.73308   2.74995   2.77335   2.77698
 Alpha virt. eigenvalues --    2.78618   2.81041   2.84539   2.85677   2.85880
 Alpha virt. eigenvalues --    2.86838   2.88005   2.89507   2.89668   2.91718
 Alpha virt. eigenvalues --    2.92052   2.92799   2.95823   2.96379   2.98821
 Alpha virt. eigenvalues --    3.01452   3.03290   3.04083   3.05616   3.06061
 Alpha virt. eigenvalues --    3.07114   3.11671   3.12641   3.13601   3.16071
 Alpha virt. eigenvalues --    3.16644   3.18546   3.22386   3.23265   3.23779
 Alpha virt. eigenvalues --    3.25069   3.26936   3.29045   3.30221   3.31225
 Alpha virt. eigenvalues --    3.31402   3.34169   3.40989   3.41117   3.43510
 Alpha virt. eigenvalues --    3.44895   3.46389   3.47339   3.49754   3.50432
 Alpha virt. eigenvalues --    3.52187   3.54570   3.60376   3.61955   3.62942
 Alpha virt. eigenvalues --    3.67728   3.69958   3.70235   3.71331   3.72924
 Alpha virt. eigenvalues --    3.75810   3.78082   3.81377   3.82902   3.85155
 Alpha virt. eigenvalues --    3.86503   3.87851   3.90776   3.91645   3.93260
 Alpha virt. eigenvalues --    3.94680   3.96311   3.98652   4.00585   4.03214
 Alpha virt. eigenvalues --    4.03725   4.07827   4.11021   4.13027   4.14729
 Alpha virt. eigenvalues --    4.17955   4.21052   4.23833   4.29411   4.30781
 Alpha virt. eigenvalues --    4.34462   4.36773   4.38197   4.40185   4.42152
 Alpha virt. eigenvalues --    4.44070   4.46629   4.49026   4.52109   4.54484
 Alpha virt. eigenvalues --    4.55832   4.57117   4.57993   4.58778   4.59386
 Alpha virt. eigenvalues --    4.60568   4.61481   4.62135   4.62822   4.63225
 Alpha virt. eigenvalues --    4.64431   4.64990   4.65694   4.67390   4.67633
 Alpha virt. eigenvalues --    4.68213   4.70013   4.70949   4.72514   4.74829
 Alpha virt. eigenvalues --    4.76187   4.77561   4.79811   4.82876   4.84139
 Alpha virt. eigenvalues --    4.88347   4.90430   4.95251   4.96189   4.99226
 Alpha virt. eigenvalues --    5.01011   5.03399   5.05633   5.06380   5.07988
 Alpha virt. eigenvalues --    5.09506   5.10687   5.12700   5.13102   5.22347
 Alpha virt. eigenvalues --    5.24213   5.25812   5.26509   5.31343   5.35536
 Alpha virt. eigenvalues --    5.41005   5.43848   5.55041   5.60043   5.74998
 Alpha virt. eigenvalues --    5.76419   5.84247   5.87935   5.88606   5.93539
 Alpha virt. eigenvalues --    6.29357   6.30016   6.30570   6.30594   6.30865
 Alpha virt. eigenvalues --    6.31112   6.32023   6.33417   6.33798   6.35668
 Alpha virt. eigenvalues --    6.38758   6.63513   6.64110   6.92944   6.93673
 Alpha virt. eigenvalues --    7.07250   7.09860   7.22420   7.25422   7.25460
 Alpha virt. eigenvalues --    7.26757   7.32239   7.32874   7.41306   7.44163
 Alpha virt. eigenvalues --    7.45045   7.47533   7.50055   7.51484   7.52833
 Alpha virt. eigenvalues --    7.55055   7.56130   7.59677   7.60918   7.61932
 Alpha virt. eigenvalues --    7.64196   7.66610   7.76738   7.88225   7.93091
 Alpha virt. eigenvalues --    8.03553   8.05601   8.06873   8.08625   8.12909
 Alpha virt. eigenvalues --    8.14298   8.16610   8.20031   8.20915   8.21699
 Alpha virt. eigenvalues --    8.22930   8.25116   8.33496   8.35167   8.36779
 Alpha virt. eigenvalues --    8.39082   8.41404   8.42579   8.43353   8.44610
 Alpha virt. eigenvalues --    8.46509   8.56773   8.63661   8.96534   9.03475
 Alpha virt. eigenvalues --    9.18023   9.22640   9.25328   9.42891   9.46989
 Alpha virt. eigenvalues --    9.50954   9.53958   9.54290   9.94031  10.13999
 Alpha virt. eigenvalues --   10.16780  10.28389  10.30726  10.33271  10.35768
 Alpha virt. eigenvalues --   10.56532  10.59648  11.06472  11.10322  11.26174
 Alpha virt. eigenvalues --   11.26536  14.11980  14.13060  14.15493  14.17355
 Alpha virt. eigenvalues --   14.32756  14.33398  14.45289  14.47588  14.74082
 Alpha virt. eigenvalues --   14.74826  15.04283  15.05275  15.06669  15.08880
 Alpha virt. eigenvalues --   15.08978  15.13860  15.19949  24.72116  24.74747
 Alpha virt. eigenvalues --   25.58409  25.88806  25.91919  33.98054  36.45977
 Alpha virt. eigenvalues --   36.47625  44.08017  44.23443  44.25430  50.02880
 Alpha virt. eigenvalues --   50.05373 187.41004 978.86309
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  Zn  28.602848   0.063454   0.100486  -0.018313  -0.080329   0.005854
     2  C    0.063454   5.387749   0.220959   0.261814  -0.131609  -0.013894
     3  O    0.100486   0.220959   8.593070  -0.132798   0.050810  -0.061151
     4  N   -0.018313   0.261814  -0.132798   7.751327  -0.009080  -0.056296
     5  C   -0.080329  -0.131609   0.050810  -0.009080   6.192349  -0.931389
     6  C    0.005854  -0.013894  -0.061151  -0.056296  -0.931389   5.787613
     7  O    0.123719   0.006253  -0.012262   0.010991  -0.029870   0.196018
     8  N   -0.003238  -0.009530  -0.003140   0.009074  -0.253828   0.253455
     9  H    0.007649  -0.001293  -0.001275   0.028658   0.377163  -0.067775
    10  H    0.000687   0.013073   0.006137  -0.083766   0.534381  -0.120749
    11  H   -0.001431  -0.038415   0.001957   0.311227  -0.010490  -0.001075
    12  H   -0.000395  -0.001791  -0.000534   0.003191   0.015502  -0.057283
    13  C    0.007120  -0.000022  -0.001414   0.005289  -0.038198  -0.076003
    14  H    0.000380  -0.000347   0.000018  -0.000018   0.010922   0.008649
    15  H    0.002440   0.002622  -0.000070  -0.000601  -0.007752   0.017683
    16  H   -0.003581  -0.000961   0.000029  -0.000304  -0.007847  -0.023153
    17  C    0.033765  -0.382202  -0.138722  -0.262161  -0.160105   0.010707
    18  H   -0.001043  -0.020135  -0.002722   0.005721   0.012191  -0.003562
    19  H    0.000457  -0.059999  -0.010867   0.007385   0.001732   0.005416
    20  H    0.000958  -0.077340   0.008496  -0.042677  -0.013125  -0.005259
               7          8          9         10         11         12
     1  Zn   0.123719  -0.003238   0.007649   0.000687  -0.001431  -0.000395
     2  C    0.006253  -0.009530  -0.001293   0.013073  -0.038415  -0.001791
     3  O   -0.012262  -0.003140  -0.001275   0.006137   0.001957  -0.000534
     4  N    0.010991   0.009074   0.028658  -0.083766   0.311227   0.003191
     5  C   -0.029870  -0.253828   0.377163   0.534381  -0.010490   0.015502
     6  C    0.196018   0.253455  -0.067775  -0.120749  -0.001075  -0.057283
     7  O    8.585407  -0.217265  -0.005416   0.005139   0.003604   0.004259
     8  N   -0.217265   7.791890  -0.011875  -0.016598   0.004200   0.330152
     9  H   -0.005416  -0.011875   0.721029  -0.061150  -0.011006   0.001320
    10  H    0.005139  -0.016598  -0.061150   0.729724   0.002497  -0.003850
    11  H    0.003604   0.004200  -0.011006   0.002497   0.459455   0.000552
    12  H    0.004259   0.330152   0.001320  -0.003850   0.000552   0.453502
    13  C    0.004118   0.044669   0.003467  -0.007988   0.001001  -0.062473
    14  H    0.005885  -0.057254  -0.000187   0.002481  -0.000158  -0.012707
    15  H   -0.000449  -0.049679  -0.000473   0.002182  -0.000326  -0.006907
    16  H   -0.006297  -0.017717   0.000563  -0.002431   0.000119   0.011203
    17  C   -0.002368  -0.001580  -0.003538   0.006372  -0.044910  -0.000715
    18  H   -0.000284  -0.000019  -0.000347  -0.000094   0.000402   0.000030
    19  H   -0.000528  -0.000174   0.000059  -0.000509   0.000085   0.000050
    20  H    0.000665   0.000172  -0.000062   0.002172  -0.005447  -0.000172
              13         14         15         16         17         18
     1  Zn   0.007120   0.000380   0.002440  -0.003581   0.033765  -0.001043
     2  C   -0.000022  -0.000347   0.002622  -0.000961  -0.382202  -0.020135
     3  O   -0.001414   0.000018  -0.000070   0.000029  -0.138722  -0.002722
     4  N    0.005289  -0.000018  -0.000601  -0.000304  -0.262161   0.005721
     5  C   -0.038198   0.010922  -0.007752  -0.007847  -0.160105   0.012191
     6  C   -0.076003   0.008649   0.017683  -0.023153   0.010707  -0.003562
     7  O    0.004118   0.005885  -0.000449  -0.006297  -0.002368  -0.000284
     8  N    0.044669  -0.057254  -0.049679  -0.017717  -0.001580  -0.000019
     9  H    0.003467  -0.000187  -0.000473   0.000563  -0.003538  -0.000347
    10  H   -0.007988   0.002481   0.002182  -0.002431   0.006372  -0.000094
    11  H    0.001001  -0.000158  -0.000326   0.000119  -0.044910   0.000402
    12  H   -0.062473  -0.012707  -0.006907   0.011203  -0.000715   0.000030
    13  C    4.521735   0.430927   0.351065   0.415821  -0.000212  -0.000037
    14  H    0.430927   0.707269  -0.046768  -0.066458  -0.000036   0.000001
    15  H    0.351065  -0.046768   0.734038  -0.043887   0.000436  -0.000016
    16  H    0.415821  -0.066458  -0.043887   0.694029  -0.000184   0.000000
    17  C   -0.000212  -0.000036   0.000436  -0.000184   5.654845   0.375289
    18  H   -0.000037   0.000001  -0.000016   0.000000   0.375289   0.619845
    19  H    0.000002  -0.000005   0.000036   0.000005   0.414888  -0.026726
    20  H    0.000047   0.000014   0.000011  -0.000007   0.493883  -0.041246
              19         20
     1  Zn   0.000457   0.000958
     2  C   -0.059999  -0.077340
     3  O   -0.010867   0.008496
     4  N    0.007385  -0.042677
     5  C    0.001732  -0.013125
     6  C    0.005416  -0.005259
     7  O   -0.000528   0.000665
     8  N   -0.000174   0.000172
     9  H    0.000059  -0.000062
    10  H   -0.000509   0.002172
    11  H    0.000085  -0.005447
    12  H    0.000050  -0.000172
    13  C    0.000002   0.000047
    14  H   -0.000005   0.000014
    15  H    0.000036   0.000011
    16  H    0.000005  -0.000007
    17  C    0.414888   0.493883
    18  H   -0.026726  -0.041246
    19  H    0.666038  -0.044900
    20  H   -0.044900   0.730817
 Mulliken charges:
               1
     1  Zn   1.158514
     2  C    0.781615
     3  O   -0.617006
     4  N   -0.788663
     5  C    0.478571
     6  C    1.132194
     7  O   -0.671319
     8  N   -0.791715
     9  H    0.024489
    10  H   -0.007711
    11  H    0.328159
    12  H    0.327066
    13  C    0.401086
    14  H    0.017390
    15  H    0.046413
    16  H    0.051059
    17  C    0.006548
    18  H    0.082753
    19  H    0.047555
    20  H   -0.006999
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  Zn   1.158514
     2  C    0.781615
     3  O   -0.617006
     4  N   -0.460505
     5  C    0.495348
     6  C    1.132194
     7  O   -0.671319
     8  N   -0.464649
    13  C    0.515949
    17  C    0.129858
 Electronic spatial extent (au):  <R**2>=           2216.3491
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.5701    Y=              0.8217    Z=             -1.4553  Tot=              3.0657
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -12.4538   YY=            -14.6301   ZZ=            -57.2783
   XY=             -0.0647   XZ=              6.5828   YZ=              0.7240
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             15.6670   YY=             13.4906   ZZ=            -29.1576
   XY=             -0.0647   XZ=              6.5828   YZ=              0.7240
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=            -41.6413  YYY=             83.7031  ZZZ=             -5.7025  XYY=              4.3004
  XXY=            -37.8438  XXZ=             15.7387  XZZ=             -0.1952  YZZ=             19.6231
  YYZ=             -6.5275  XYZ=             -8.6774
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=           -961.9461 YYYY=           -405.8853 ZZZZ=           -150.6732 XXXY=             16.6053
 XXXZ=             18.0179 YYYX=             12.2594 YYYZ=             -5.6421 ZZZX=              6.0910
 ZZZY=             -1.6704 XXYY=           -294.1465 XXZZ=           -270.7580 YYZZ=           -119.4928
 XXYZ=            -10.0028 YYXZ=             28.0186 ZZXY=              7.9215
 N-N= 7.782837984130D+02 E-N=-6.848206516156D+03  KE= 2.231070828992D+03
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: 5h8x                                                            

 Storage needed:   1126470 in NPA,   1500493 in NBO ( 805304168 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1   Zn    1  S      Cor( 1S)     2.00000    -347.31690
     2   Zn    1  S      Cor( 2S)     2.00000     -41.57708
     3   Zn    1  S      Cor( 3S)     1.99987      -6.65214
     4   Zn    1  S      Val( 4S)     0.43697      -0.53494
     5   Zn    1  S      Ryd( 6S)     0.00033       1.19900
     6   Zn    1  S      Ryd( 5S)     0.00013       0.50356
     7   Zn    1  S      Ryd( 7S)     0.00002       6.10262
     8   Zn    1  S      Ryd( 8S)     0.00000      60.73529
     9   Zn    1  S      Ryd(10S)     0.00000     597.36469
    10   Zn    1  S      Ryd( 9S)     0.00000     536.69358
    11   Zn    1  px     Cor( 2p)     2.00000     -37.55543
    12   Zn    1  px     Cor( 3p)     1.99994      -3.72037
    13   Zn    1  px     Val( 4p)     0.01805      -0.12028
    14   Zn    1  px     Ryd( 5p)     0.00127       0.37654
    15   Zn    1  px     Ryd( 6p)     0.00004       2.34138
    16   Zn    1  px     Ryd( 7p)     0.00000      14.05243
    17   Zn    1  px     Ryd( 8p)     0.00000      39.59162
    18   Zn    1  py     Cor( 2p)     2.00000     -37.55510
    19   Zn    1  py     Cor( 3p)     1.99982      -3.71935
    20   Zn    1  py     Val( 4p)     0.01379       0.17088
    21   Zn    1  py     Ryd( 5p)     0.00170       1.00207
    22   Zn    1  py     Ryd( 6p)     0.00004       2.56215
    23   Zn    1  py     Ryd( 7p)     0.00000      14.07378
    24   Zn    1  py     Ryd( 8p)     0.00000      39.59244
    25   Zn    1  pz     Cor( 2p)     2.00000     -37.55644
    26   Zn    1  pz     Cor( 3p)     1.99997      -3.72298
    27   Zn    1  pz     Val( 4p)     0.00728      -0.21485
    28   Zn    1  pz     Ryd( 5p)     0.00103       0.18810
    29   Zn    1  pz     Ryd( 6p)     0.00008       1.98031
    30   Zn    1  pz     Ryd( 7p)     0.00000      13.99705
    31   Zn    1  pz     Ryd( 8p)     0.00000      39.59023
    32   Zn    1  dxy    Val( 3d)     1.99886      -0.93182
    33   Zn    1  dxy    Ryd( 4d)     0.00013       0.83333
    34   Zn    1  dxy    Ryd( 5d)     0.00008       1.59946
    35   Zn    1  dxy    Ryd( 6d)     0.00000       7.51181
    36   Zn    1  dxz    Val( 3d)     1.99931      -0.93462
    37   Zn    1  dxz    Ryd( 4d)     0.00024       0.40416
    38   Zn    1  dxz    Ryd( 5d)     0.00001       1.49016
    39   Zn    1  dxz    Ryd( 6d)     0.00000       7.42254
    40   Zn    1  dyz    Val( 3d)     1.99919      -0.93394
    41   Zn    1  dyz    Ryd( 4d)     0.00019       0.52304
    42   Zn    1  dyz    Ryd( 5d)     0.00003       1.53745
    43   Zn    1  dyz    Ryd( 6d)     0.00000       7.46066
    44   Zn    1  dx2y2  Val( 3d)     1.99945      -0.93205
    45   Zn    1  dx2y2  Ryd( 4d)     0.00052       0.57337
    46   Zn    1  dx2y2  Ryd( 5d)     0.00002       1.56339
    47   Zn    1  dx2y2  Ryd( 6d)     0.00000       7.47638
    48   Zn    1  dz2    Val( 3d)     1.99889      -0.93498
    49   Zn    1  dz2    Ryd( 4d)     0.00019       0.50617
    50   Zn    1  dz2    Ryd( 5d)     0.00001       1.50317
    51   Zn    1  dz2    Ryd( 6d)     0.00000       7.43266
    52   Zn    1  f(0)   Ryd( 4f)     0.00002       1.29774
    53   Zn    1  f(0)   Ryd( 5f)     0.00001       4.84528
    54   Zn    1  f(0)   Ryd( 6f)     0.00000      14.75474
    55   Zn    1  f(C1)  Ryd( 4f)     0.00002       1.26528
    56   Zn    1  f(C1)  Ryd( 5f)     0.00001       4.82062
    57   Zn    1  f(C1)  Ryd( 6f)     0.00000      14.75470
    58   Zn    1  f(S1)  Ryd( 4f)     0.00006       1.32997
    59   Zn    1  f(S1)  Ryd( 5f)     0.00001       4.86647
    60   Zn    1  f(S1)  Ryd( 6f)     0.00000      14.75665
    61   Zn    1  f(C2)  Ryd( 4f)     0.00004       1.28647
    62   Zn    1  f(C2)  Ryd( 5f)     0.00001       4.83324
    63   Zn    1  f(C2)  Ryd( 6f)     0.00000      14.75656
    64   Zn    1  f(S2)  Ryd( 4f)     0.00005       1.38786
    65   Zn    1  f(S2)  Ryd( 5f)     0.00001       4.89952
    66   Zn    1  f(S2)  Ryd( 6f)     0.00000      14.75683
    67   Zn    1  f(C3)  Ryd( 4f)     0.00010       1.40753
    68   Zn    1  f(C3)  Ryd( 5f)     0.00003       4.92826
    69   Zn    1  f(C3)  Ryd( 6f)     0.00000      14.75900
    70   Zn    1  f(S3)  Ryd( 4f)     0.00011       1.41141
    71   Zn    1  f(S3)  Ryd( 5f)     0.00001       4.92077
    72   Zn    1  f(S3)  Ryd( 6f)     0.00000      14.76012
    73   Zn    1  g(0)   Ryd( 5g)     0.00000       6.30855
    74   Zn    1  g(C1)  Ryd( 5g)     0.00000       6.30782
    75   Zn    1  g(S1)  Ryd( 5g)     0.00000       6.31103
    76   Zn    1  g(C2)  Ryd( 5g)     0.00000       6.30765
    77   Zn    1  g(S2)  Ryd( 5g)     0.00000       6.31254
    78   Zn    1  g(C3)  Ryd( 5g)     0.00000       6.31601
    79   Zn    1  g(S3)  Ryd( 5g)     0.00000       6.31236
    80   Zn    1  g(C4)  Ryd( 5g)     0.00000       6.31875
    81   Zn    1  g(S4)  Ryd( 5g)     0.00000       6.31754

    82    C    2  S      Cor( 1S)     1.99937     -10.47509
    83    C    2  S      Val( 2S)     0.81676      -0.46959
    84    C    2  S      Ryd( 3S)     0.00383       0.56802
    85    C    2  S      Ryd( 5S)     0.00007      13.64522
    86    C    2  S      Ryd( 4S)     0.00003       7.87940
    87    C    2  px     Val( 2p)     0.91548      -0.36746
    88    C    2  px     Ryd( 4p)     0.00422       0.94479
    89    C    2  px     Ryd( 3p)     0.00004       0.52787
    90    C    2  px     Ryd( 5p)     0.00010       2.48115
    91    C    2  py     Val( 2p)     0.75025      -0.32744
    92    C    2  py     Ryd( 4p)     0.01092       0.78632
    93    C    2  py     Ryd( 3p)     0.00014       0.41068
    94    C    2  py     Ryd( 5p)     0.00012       2.70439
    95    C    2  pz     Val( 2p)     0.73957      -0.41241
    96    C    2  pz     Ryd( 4p)     0.00277       0.57611
    97    C    2  pz     Ryd( 3p)     0.00021       0.39193
    98    C    2  pz     Ryd( 5p)     0.00007       2.44861
    99    C    2  dxy    Ryd( 3d)     0.00390       1.86168
   100    C    2  dxy    Ryd( 4d)     0.00037       2.53566
   101    C    2  dxy    Ryd( 5d)     0.00002       7.27744
   102    C    2  dxz    Ryd( 3d)     0.00082       1.62729
   103    C    2  dxz    Ryd( 4d)     0.00056       2.07592
   104    C    2  dxz    Ryd( 5d)     0.00001       7.00835
   105    C    2  dyz    Ryd( 3d)     0.00198       1.51073
   106    C    2  dyz    Ryd( 4d)     0.00062       1.83821
   107    C    2  dyz    Ryd( 5d)     0.00002       6.92321
   108    C    2  dx2y2  Ryd( 3d)     0.00174       2.05099
   109    C    2  dx2y2  Ryd( 4d)     0.00054       2.39577
   110    C    2  dx2y2  Ryd( 5d)     0.00003       7.39202
   111    C    2  dz2    Ryd( 3d)     0.00133       1.40862
   112    C    2  dz2    Ryd( 4d)     0.00039       1.90302
   113    C    2  dz2    Ryd( 5d)     0.00001       6.83416
   114    C    2  f(0)   Ryd( 4f)     0.00007       3.31017
   115    C    2  f(C1)  Ryd( 4f)     0.00004       3.29470
   116    C    2  f(S1)  Ryd( 4f)     0.00009       3.37677
   117    C    2  f(C2)  Ryd( 4f)     0.00008       3.58651
   118    C    2  f(S2)  Ryd( 4f)     0.00007       3.60037
   119    C    2  f(C3)  Ryd( 4f)     0.00006       4.01309
   120    C    2  f(S3)  Ryd( 4f)     0.00007       3.89058

   121    O    3  S      Cor( 1S)     1.99970     -19.20993
   122    O    3  S      Val( 2S)     1.70948      -1.22547
   123    O    3  S      Ryd( 4S)     0.00047       1.30395
   124    O    3  S      Ryd( 3S)     0.00012       1.26588
   125    O    3  S      Ryd( 5S)     0.00000      49.14280
   126    O    3  px     Val( 2p)     1.73990      -0.60412
   127    O    3  px     Ryd( 3p)     0.00457       0.35480
   128    O    3  px     Ryd( 4p)     0.00018       1.25782
   129    O    3  px     Ryd( 5p)     0.00002       5.06983
   130    O    3  py     Val( 2p)     1.58914      -0.63428
   131    O    3  py     Ryd( 3p)     0.00159       0.48466
   132    O    3  py     Ryd( 4p)     0.00014       1.48669
   133    O    3  py     Ryd( 5p)     0.00006       5.30643
   134    O    3  pz     Val( 2p)     1.65569      -0.59887
   135    O    3  pz     Ryd( 3p)     0.00159       0.28186
   136    O    3  pz     Ryd( 4p)     0.00010       0.97623
   137    O    3  pz     Ryd( 5p)     0.00002       4.91645
   138    O    3  dxy    Ryd( 3d)     0.00338       1.09092
   139    O    3  dxy    Ryd( 4d)     0.00029       3.48184
   140    O    3  dxy    Ryd( 5d)     0.00000      14.12365
   141    O    3  dxz    Ryd( 3d)     0.00156       0.88418
   142    O    3  dxz    Ryd( 4d)     0.00011       3.25288
   143    O    3  dxz    Ryd( 5d)     0.00000      14.01975
   144    O    3  dyz    Ryd( 3d)     0.00471       1.09954
   145    O    3  dyz    Ryd( 4d)     0.00011       3.35974
   146    O    3  dyz    Ryd( 5d)     0.00000      14.10481
   147    O    3  dx2y2  Ryd( 3d)     0.00403       1.24586
   148    O    3  dx2y2  Ryd( 4d)     0.00019       3.47868
   149    O    3  dx2y2  Ryd( 5d)     0.00000      14.13591
   150    O    3  dz2    Ryd( 3d)     0.00328       0.94130
   151    O    3  dz2    Ryd( 4d)     0.00022       3.29742
   152    O    3  dz2    Ryd( 5d)     0.00000      14.05037
   153    O    3  f(0)   Ryd( 4f)     0.00006       4.97657
   154    O    3  f(C1)  Ryd( 4f)     0.00001       4.79479
   155    O    3  f(S1)  Ryd( 4f)     0.00014       5.21197
   156    O    3  f(C2)  Ryd( 4f)     0.00015       5.14058
   157    O    3  f(S2)  Ryd( 4f)     0.00004       5.04786
   158    O    3  f(C3)  Ryd( 4f)     0.00012       5.27746
   159    O    3  f(S3)  Ryd( 4f)     0.00016       5.22752

   160    N    4  S      Cor( 1S)     1.99928     -14.49451
   161    N    4  S      Val( 2S)     1.27371      -0.86717
   162    N    4  S      Ryd( 4S)     0.00075       1.67039
   163    N    4  S      Ryd( 3S)     0.00003       1.09516
   164    N    4  S      Ryd( 5S)     0.00000      34.85940
   165    N    4  px     Val( 2p)     1.32751      -0.55109
   166    N    4  px     Ryd( 4p)     0.00171       1.26080
   167    N    4  px     Ryd( 3p)     0.00013       0.89585
   168    N    4  px     Ryd( 5p)     0.00005       4.43290
   169    N    4  py     Val( 2p)     1.40713      -0.56068
   170    N    4  py     Ryd( 4p)     0.00230       0.90400
   171    N    4  py     Ryd( 3p)     0.00006       0.62028
   172    N    4  py     Ryd( 5p)     0.00003       4.56807
   173    N    4  pz     Val( 2p)     1.54271      -0.56088
   174    N    4  pz     Ryd( 4p)     0.00230       0.71282
   175    N    4  pz     Ryd( 3p)     0.00019       0.59163
   176    N    4  pz     Ryd( 5p)     0.00001       4.06416
   177    N    4  dxy    Ryd( 3d)     0.00179       2.11049
   178    N    4  dxy    Ryd( 4d)     0.00010       2.91374
   179    N    4  dxy    Ryd( 5d)     0.00001      10.31083
   180    N    4  dxz    Ryd( 3d)     0.00122       1.34340
   181    N    4  dxz    Ryd( 4d)     0.00013       2.62925
   182    N    4  dxz    Ryd( 5d)     0.00001      10.17556
   183    N    4  dyz    Ryd( 3d)     0.00125       1.10570
   184    N    4  dyz    Ryd( 4d)     0.00009       2.63135
   185    N    4  dyz    Ryd( 5d)     0.00000      10.12093
   186    N    4  dx2y2  Ryd( 3d)     0.00116       1.53326
   187    N    4  dx2y2  Ryd( 4d)     0.00029       2.85321
   188    N    4  dx2y2  Ryd( 5d)     0.00000      10.40434
   189    N    4  dz2    Ryd( 3d)     0.00105       1.14126
   190    N    4  dz2    Ryd( 4d)     0.00009       2.51663
   191    N    4  dz2    Ryd( 5d)     0.00001      10.03375
   192    N    4  f(0)   Ryd( 4f)     0.00018       3.97167
   193    N    4  f(C1)  Ryd( 4f)     0.00016       4.03089
   194    N    4  f(S1)  Ryd( 4f)     0.00012       3.99615
   195    N    4  f(C2)  Ryd( 4f)     0.00012       4.26826
   196    N    4  f(S2)  Ryd( 4f)     0.00014       4.17676
   197    N    4  f(C3)  Ryd( 4f)     0.00009       4.44404
   198    N    4  f(S3)  Ryd( 4f)     0.00008       4.47175

   199    C    5  S      Cor( 1S)     1.99913     -10.39709
   200    C    5  S      Val( 2S)     1.03906      -0.57300
   201    C    5  S      Ryd( 4S)     0.00237       1.00615
   202    C    5  S      Ryd( 3S)     0.00002       0.84004
   203    C    5  S      Ryd( 5S)     0.00001      22.29432
   204    C    5  px     Val( 2p)     0.91459      -0.40658
   205    C    5  px     Ryd( 3p)     0.00380       0.87988
   206    C    5  px     Ryd( 4p)     0.00021       1.46434
   207    C    5  px     Ryd( 5p)     0.00012       1.69561
   208    C    5  py     Val( 2p)     1.21687      -0.43409
   209    C    5  py     Ryd( 3p)     0.00599       0.76605
   210    C    5  py     Ryd( 5p)     0.00008       1.80318
   211    C    5  py     Ryd( 4p)     0.00004       1.45447
   212    C    5  pz     Val( 2p)     1.08702      -0.42812
   213    C    5  pz     Ryd( 3p)     0.00117       0.70317
   214    C    5  pz     Ryd( 5p)     0.00023       1.61013
   215    C    5  pz     Ryd( 4p)     0.00011       1.41075
   216    C    5  dxy    Ryd( 3d)     0.00135       1.44737
   217    C    5  dxy    Ryd( 4d)     0.00033       2.37478
   218    C    5  dxy    Ryd( 5d)     0.00002       6.51346
   219    C    5  dxz    Ryd( 3d)     0.00176       1.71610
   220    C    5  dxz    Ryd( 4d)     0.00043       2.28198
   221    C    5  dxz    Ryd( 5d)     0.00002       6.78175
   222    C    5  dyz    Ryd( 3d)     0.00153       1.37672
   223    C    5  dyz    Ryd( 4d)     0.00019       2.62786
   224    C    5  dyz    Ryd( 5d)     0.00001       6.72773
   225    C    5  dx2y2  Ryd( 3d)     0.00118       1.46446
   226    C    5  dx2y2  Ryd( 4d)     0.00032       2.52821
   227    C    5  dx2y2  Ryd( 5d)     0.00003       6.62496
   228    C    5  dz2    Ryd( 3d)     0.00042       1.20627
   229    C    5  dz2    Ryd( 4d)     0.00020       2.35306
   230    C    5  dz2    Ryd( 5d)     0.00001       6.35227
   231    C    5  f(0)   Ryd( 4f)     0.00001       3.53951
   232    C    5  f(C1)  Ryd( 4f)     0.00004       3.48160
   233    C    5  f(S1)  Ryd( 4f)     0.00004       3.56370
   234    C    5  f(C2)  Ryd( 4f)     0.00008       3.64358
   235    C    5  f(S2)  Ryd( 4f)     0.00006       3.66355
   236    C    5  f(C3)  Ryd( 4f)     0.00004       3.61628
   237    C    5  f(S3)  Ryd( 4f)     0.00004       3.64754

   238    C    6  S      Cor( 1S)     1.99929     -10.48797
   239    C    6  S      Val( 2S)     0.80736      -0.48743
   240    C    6  S      Ryd( 3S)     0.00456       0.55794
   241    C    6  S      Ryd( 5S)     0.00005      18.07272
   242    C    6  S      Ryd( 4S)     0.00003       3.61446
   243    C    6  px     Val( 2p)     0.88819      -0.36687
   244    C    6  px     Ryd( 4p)     0.00538       0.95041
   245    C    6  px     Ryd( 3p)     0.00009       0.53312
   246    C    6  px     Ryd( 5p)     0.00011       2.40434
   247    C    6  py     Val( 2p)     0.79643      -0.40530
   248    C    6  py     Ryd( 4p)     0.00745       0.70132
   249    C    6  py     Ryd( 3p)     0.00023       0.44381
   250    C    6  py     Ryd( 5p)     0.00016       2.39086
   251    C    6  pz     Val( 2p)     0.79003      -0.41471
   252    C    6  pz     Ryd( 4p)     0.00659       0.67274
   253    C    6  pz     Ryd( 3p)     0.00025       0.50937
   254    C    6  pz     Ryd( 5p)     0.00008       2.21927
   255    C    6  dxy    Ryd( 3d)     0.00184       1.78459
   256    C    6  dxy    Ryd( 4d)     0.00050       2.13777
   257    C    6  dxy    Ryd( 5d)     0.00002       7.13800
   258    C    6  dxz    Ryd( 3d)     0.00239       1.67422
   259    C    6  dxz    Ryd( 4d)     0.00055       2.15259
   260    C    6  dxz    Ryd( 5d)     0.00002       7.12079
   261    C    6  dyz    Ryd( 3d)     0.00065       1.52880
   262    C    6  dyz    Ryd( 4d)     0.00078       2.06912
   263    C    6  dyz    Ryd( 5d)     0.00001       7.00776
   264    C    6  dx2y2  Ryd( 3d)     0.00163       1.80417
   265    C    6  dx2y2  Ryd( 4d)     0.00070       2.32708
   266    C    6  dx2y2  Ryd( 5d)     0.00001       7.09078
   267    C    6  dz2    Ryd( 3d)     0.00211       1.48932
   268    C    6  dz2    Ryd( 4d)     0.00022       1.83137
   269    C    6  dz2    Ryd( 5d)     0.00001       6.78510
   270    C    6  f(0)   Ryd( 4f)     0.00006       3.34576
   271    C    6  f(C1)  Ryd( 4f)     0.00002       3.42444
   272    C    6  f(S1)  Ryd( 4f)     0.00012       3.34414
   273    C    6  f(C2)  Ryd( 4f)     0.00009       3.66480
   274    C    6  f(S2)  Ryd( 4f)     0.00011       3.67498
   275    C    6  f(C3)  Ryd( 4f)     0.00005       3.68494
   276    C    6  f(S3)  Ryd( 4f)     0.00004       3.63257

   277    O    7  S      Cor( 1S)     1.99973     -19.22149
   278    O    7  S      Val( 2S)     1.71782      -1.24383
   279    O    7  S      Ryd( 3S)     0.00086       1.22211
   280    O    7  S      Ryd( 4S)     0.00012       1.35625
   281    O    7  S      Ryd( 5S)     0.00000      49.27922
   282    O    7  px     Val( 2p)     1.86525      -0.61849
   283    O    7  px     Ryd( 3p)     0.00321       0.48745
   284    O    7  px     Ryd( 4p)     0.00016       1.23138
   285    O    7  px     Ryd( 5p)     0.00001       5.06686
   286    O    7  py     Val( 2p)     1.54896      -0.63908
   287    O    7  py     Ryd( 3p)     0.00136       0.38314
   288    O    7  py     Ryd( 4p)     0.00008       1.40077
   289    O    7  py     Ryd( 5p)     0.00005       5.23264
   290    O    7  pz     Val( 2p)     1.58188      -0.61692
   291    O    7  pz     Ryd( 3p)     0.00230       0.32130
   292    O    7  pz     Ryd( 4p)     0.00023       1.17501
   293    O    7  pz     Ryd( 5p)     0.00003       5.08405
   294    O    7  dxy    Ryd( 3d)     0.00133       0.93523
   295    O    7  dxy    Ryd( 4d)     0.00022       3.50814
   296    O    7  dxy    Ryd( 5d)     0.00000      14.08955
   297    O    7  dxz    Ryd( 3d)     0.00584       0.86574
   298    O    7  dxz    Ryd( 4d)     0.00015       3.39052
   299    O    7  dxz    Ryd( 5d)     0.00000      14.04619
   300    O    7  dyz    Ryd( 3d)     0.00722       1.08299
   301    O    7  dyz    Ryd( 4d)     0.00035       3.56182
   302    O    7  dyz    Ryd( 5d)     0.00000      14.11656
   303    O    7  dx2y2  Ryd( 3d)     0.00133       0.94399
   304    O    7  dx2y2  Ryd( 4d)     0.00018       3.50746
   305    O    7  dx2y2  Ryd( 5d)     0.00000      14.09145
   306    O    7  dz2    Ryd( 3d)     0.00624       0.83814
   307    O    7  dz2    Ryd( 4d)     0.00007       3.41910
   308    O    7  dz2    Ryd( 5d)     0.00000      14.06042
   309    O    7  f(0)   Ryd( 4f)     0.00004       5.02020
   310    O    7  f(C1)  Ryd( 4f)     0.00003       4.89471
   311    O    7  f(S1)  Ryd( 4f)     0.00011       5.24776
   312    O    7  f(C2)  Ryd( 4f)     0.00012       5.15815
   313    O    7  f(S2)  Ryd( 4f)     0.00010       5.16793
   314    O    7  f(C3)  Ryd( 4f)     0.00013       5.03540
   315    O    7  f(S3)  Ryd( 4f)     0.00012       5.03477

   316    N    8  S      Cor( 1S)     1.99928     -14.51085
   317    N    8  S      Val( 2S)     1.28704      -0.88275
   318    N    8  S      Ryd( 4S)     0.00094       1.55503
   319    N    8  S      Ryd( 3S)     0.00003       1.22017
   320    N    8  S      Ryd( 5S)     0.00000      34.82951
   321    N    8  px     Val( 2p)     1.29637      -0.56456
   322    N    8  px     Ryd( 4p)     0.00095       1.15540
   323    N    8  px     Ryd( 3p)     0.00008       0.84982
   324    N    8  px     Ryd( 5p)     0.00007       4.72254
   325    N    8  py     Val( 2p)     1.43833      -0.56775
   326    N    8  py     Ryd( 4p)     0.00215       0.69180
   327    N    8  py     Ryd( 3p)     0.00011       0.54897
   328    N    8  py     Ryd( 5p)     0.00002       4.31981
   329    N    8  pz     Val( 2p)     1.44624      -0.56589
   330    N    8  pz     Ryd( 4p)     0.00223       0.66688
   331    N    8  pz     Ryd( 3p)     0.00012       0.63593
   332    N    8  pz     Ryd( 5p)     0.00002       4.14703
   333    N    8  dxy    Ryd( 3d)     0.00184       1.74914
   334    N    8  dxy    Ryd( 4d)     0.00013       2.75932
   335    N    8  dxy    Ryd( 5d)     0.00000      10.10034
   336    N    8  dxz    Ryd( 3d)     0.00128       1.34039
   337    N    8  dxz    Ryd( 4d)     0.00014       2.59563
   338    N    8  dxz    Ryd( 5d)     0.00001      10.02940
   339    N    8  dyz    Ryd( 3d)     0.00218       1.16949
   340    N    8  dyz    Ryd( 4d)     0.00006       2.74409
   341    N    8  dyz    Ryd( 5d)     0.00001      10.01325
   342    N    8  dx2y2  Ryd( 3d)     0.00132       1.54491
   343    N    8  dx2y2  Ryd( 4d)     0.00011       2.66816
   344    N    8  dx2y2  Ryd( 5d)     0.00002      10.12037
   345    N    8  dz2    Ryd( 3d)     0.00118       1.09457
   346    N    8  dz2    Ryd( 4d)     0.00005       2.53335
   347    N    8  dz2    Ryd( 5d)     0.00001       9.96887
   348    N    8  f(0)   Ryd( 4f)     0.00009       3.99567
   349    N    8  f(C1)  Ryd( 4f)     0.00007       4.19759
   350    N    8  f(S1)  Ryd( 4f)     0.00015       3.98798
   351    N    8  f(C2)  Ryd( 4f)     0.00017       4.21479
   352    N    8  f(S2)  Ryd( 4f)     0.00010       4.34749
   353    N    8  f(C3)  Ryd( 4f)     0.00007       4.40728
   354    N    8  f(S3)  Ryd( 4f)     0.00010       4.32453

   355    H    9  S      Val( 1S)     0.74679      -0.27642
   356    H    9  S      Ryd( 4S)     0.00061       1.62659
   357    H    9  S      Ryd( 2S)     0.00008       0.33794
   358    H    9  S      Ryd( 3S)     0.00003       0.93721
   359    H    9  px     Ryd( 2p)     0.00027       0.69125
   360    H    9  px     Ryd( 3p)     0.00014       2.52161
   361    H    9  px     Ryd( 4p)     0.00001       8.02690
   362    H    9  py     Ryd( 2p)     0.00061       0.82211
   363    H    9  py     Ryd( 3p)     0.00010       2.89166
   364    H    9  py     Ryd( 4p)     0.00001       8.15245
   365    H    9  pz     Ryd( 2p)     0.00032       0.84049
   366    H    9  pz     Ryd( 3p)     0.00020       3.17802
   367    H    9  pz     Ryd( 4p)     0.00001       8.44916
   368    H    9  dxy    Ryd( 3d)     0.00003       3.37605
   369    H    9  dxz    Ryd( 3d)     0.00002       3.58135
   370    H    9  dyz    Ryd( 3d)     0.00001       3.82349
   371    H    9  dx2y2  Ryd( 3d)     0.00001       3.43808
   372    H    9  dz2    Ryd( 3d)     0.00002       3.71773

   373    H   10  S      Val( 1S)     0.73897      -0.26186
   374    H   10  S      Ryd( 4S)     0.00038       1.65271
   375    H   10  S      Ryd( 2S)     0.00005       0.34278
   376    H   10  S      Ryd( 3S)     0.00003       0.93634
   377    H   10  px     Ryd( 2p)     0.00039       0.77641
   378    H   10  px     Ryd( 3p)     0.00007       2.79926
   379    H   10  px     Ryd( 4p)     0.00001       7.74110
   380    H   10  py     Ryd( 2p)     0.00033       0.87208
   381    H   10  py     Ryd( 3p)     0.00016       3.51418
   382    H   10  py     Ryd( 4p)     0.00001       8.44815
   383    H   10  pz     Ryd( 2p)     0.00029       0.62390
   384    H   10  pz     Ryd( 3p)     0.00011       2.76039
   385    H   10  pz     Ryd( 4p)     0.00001       7.56651
   386    H   10  dxy    Ryd( 3d)     0.00001       3.73337
   387    H   10  dxz    Ryd( 3d)     0.00001       3.30511
   388    H   10  dyz    Ryd( 3d)     0.00003       3.75047
   389    H   10  dx2y2  Ryd( 3d)     0.00001       3.75733
   390    H   10  dz2    Ryd( 3d)     0.00001       3.39570

   391    H   11  S      Val( 1S)     0.55775      -0.19383
   392    H   11  S      Ryd( 4S)     0.00040       1.78754
   393    H   11  S      Ryd( 2S)     0.00006       0.35068
   394    H   11  S      Ryd( 3S)     0.00001       1.49264
   395    H   11  px     Ryd( 2p)     0.00061       0.67268
   396    H   11  px     Ryd( 3p)     0.00017       2.89979
   397    H   11  px     Ryd( 4p)     0.00001       7.82242
   398    H   11  py     Ryd( 2p)     0.00106       0.64059
   399    H   11  py     Ryd( 3p)     0.00015       3.72170
   400    H   11  py     Ryd( 4p)     0.00002       8.45598
   401    H   11  pz     Ryd( 2p)     0.00045       0.55742
   402    H   11  pz     Ryd( 3p)     0.00035       2.86998
   403    H   11  pz     Ryd( 4p)     0.00001       7.57180
   404    H   11  dxy    Ryd( 3d)     0.00001       3.69495
   405    H   11  dxz    Ryd( 3d)     0.00001       3.25411
   406    H   11  dyz    Ryd( 3d)     0.00001       3.77761
   407    H   11  dx2y2  Ryd( 3d)     0.00002       3.72791
   408    H   11  dz2    Ryd( 3d)     0.00001       3.42619

   409    H   12  S      Val( 1S)     0.56573      -0.21082
   410    H   12  S      Ryd( 4S)     0.00044       1.74311
   411    H   12  S      Ryd( 2S)     0.00009       0.41140
   412    H   12  S      Ryd( 3S)     0.00001       1.36224
   413    H   12  px     Ryd( 2p)     0.00067       0.74839
   414    H   12  px     Ryd( 3p)     0.00008       2.82392
   415    H   12  px     Ryd( 4p)     0.00001       7.83235
   416    H   12  py     Ryd( 2p)     0.00055       0.76153
   417    H   12  py     Ryd( 3p)     0.00022       3.21264
   418    H   12  py     Ryd( 4p)     0.00001       7.94226
   419    H   12  pz     Ryd( 2p)     0.00067       0.74351
   420    H   12  pz     Ryd( 3p)     0.00024       3.11980
   421    H   12  pz     Ryd( 4p)     0.00001       7.79654
   422    H   12  dxy    Ryd( 3d)     0.00001       3.47347
   423    H   12  dxz    Ryd( 3d)     0.00001       3.44465
   424    H   12  dyz    Ryd( 3d)     0.00001       3.87451
   425    H   12  dx2y2  Ryd( 3d)     0.00001       3.52754
   426    H   12  dz2    Ryd( 3d)     0.00001       3.58290

   427    C   13  S      Cor( 1S)     1.99927     -10.33996
   428    C   13  S      Val( 2S)     1.10690      -0.55318
   429    C   13  S      Ryd( 4S)     0.00167       0.71224
   430    C   13  S      Ryd( 3S)     0.00003       0.38437
   431    C   13  S      Ryd( 5S)     0.00000      22.96502
   432    C   13  px     Val( 2p)     0.96766      -0.36906
   433    C   13  px     Ryd( 3p)     0.00295       0.72334
   434    C   13  px     Ryd( 4p)     0.00006       1.21100
   435    C   13  px     Ryd( 5p)     0.00007       1.70151
   436    C   13  py     Val( 2p)     1.12853      -0.38201
   437    C   13  py     Ryd( 3p)     0.00250       0.64885
   438    C   13  py     Ryd( 4p)     0.00007       1.25446
   439    C   13  py     Ryd( 5p)     0.00003       1.80897
   440    C   13  pz     Val( 2p)     1.17539      -0.38419
   441    C   13  pz     Ryd( 3p)     0.00151       0.63206
   442    C   13  pz     Ryd( 4p)     0.00006       1.22133
   443    C   13  pz     Ryd( 5p)     0.00002       1.85870
   444    C   13  dxy    Ryd( 3d)     0.00204       1.53368
   445    C   13  dxy    Ryd( 4d)     0.00012       2.32250
   446    C   13  dxy    Ryd( 5d)     0.00000       6.54889
   447    C   13  dxz    Ryd( 3d)     0.00135       1.37512
   448    C   13  dxz    Ryd( 4d)     0.00010       2.18750
   449    C   13  dxz    Ryd( 5d)     0.00001       6.27873
   450    C   13  dyz    Ryd( 3d)     0.00208       1.47925
   451    C   13  dyz    Ryd( 4d)     0.00008       2.37958
   452    C   13  dyz    Ryd( 5d)     0.00001       6.49130
   453    C   13  dx2y2  Ryd( 3d)     0.00046       1.27974
   454    C   13  dx2y2  Ryd( 4d)     0.00005       2.00531
   455    C   13  dx2y2  Ryd( 5d)     0.00002       5.91520
   456    C   13  dz2    Ryd( 3d)     0.00096       1.25863
   457    C   13  dz2    Ryd( 4d)     0.00003       2.08658
   458    C   13  dz2    Ryd( 5d)     0.00001       6.01144
   459    C   13  f(0)   Ryd( 4f)     0.00001       3.65915
   460    C   13  f(C1)  Ryd( 4f)     0.00004       3.63328
   461    C   13  f(S1)  Ryd( 4f)     0.00007       3.66233
   462    C   13  f(C2)  Ryd( 4f)     0.00001       3.67821
   463    C   13  f(S2)  Ryd( 4f)     0.00012       3.68589
   464    C   13  f(C3)  Ryd( 4f)     0.00004       3.66592
   465    C   13  f(S3)  Ryd( 4f)     0.00003       3.67829

   466    H   14  S      Val( 1S)     0.74148      -0.21543
   467    H   14  S      Ryd( 4S)     0.00024       1.42171
   468    H   14  S      Ryd( 2S)     0.00008       0.53398
   469    H   14  S      Ryd( 3S)     0.00002       0.76070
   470    H   14  px     Ryd( 2p)     0.00026       0.86576
   471    H   14  px     Ryd( 3p)     0.00006       3.65143
   472    H   14  px     Ryd( 4p)     0.00000       7.63017
   473    H   14  py     Ryd( 2p)     0.00044       0.84986
   474    H   14  py     Ryd( 3p)     0.00010       3.57885
   475    H   14  py     Ryd( 4p)     0.00000       7.45418
   476    H   14  pz     Ryd( 2p)     0.00008       0.69429
   477    H   14  pz     Ryd( 3p)     0.00008       3.36211
   478    H   14  pz     Ryd( 4p)     0.00000       7.01384
   479    H   14  dxy    Ryd( 3d)     0.00001       3.80698
   480    H   14  dxz    Ryd( 3d)     0.00001       3.57594
   481    H   14  dyz    Ryd( 3d)     0.00001       3.60998
   482    H   14  dx2y2  Ryd( 3d)     0.00001       3.81556
   483    H   14  dz2    Ryd( 3d)     0.00000       3.43809

   484    H   15  S      Val( 1S)     0.76029      -0.22913
   485    H   15  S      Ryd( 4S)     0.00050       1.51546
   486    H   15  S      Ryd( 2S)     0.00006       0.44021
   487    H   15  S      Ryd( 3S)     0.00003       0.74345
   488    H   15  px     Ryd( 2p)     0.00031       0.87081
   489    H   15  px     Ryd( 3p)     0.00011       2.83446
   490    H   15  px     Ryd( 4p)     0.00002       7.65237
   491    H   15  py     Ryd( 2p)     0.00036       0.84948
   492    H   15  py     Ryd( 3p)     0.00008       3.14380
   493    H   15  py     Ryd( 4p)     0.00000       7.87432
   494    H   15  pz     Ryd( 2p)     0.00026       0.94964
   495    H   15  pz     Ryd( 3p)     0.00010       3.36661
   496    H   15  pz     Ryd( 4p)     0.00000       8.16064
   497    H   15  dxy    Ryd( 3d)     0.00001       3.52839
   498    H   15  dxz    Ryd( 3d)     0.00001       3.63958
   499    H   15  dyz    Ryd( 3d)     0.00002       3.78623
   500    H   15  dx2y2  Ryd( 3d)     0.00001       3.41812
   501    H   15  dz2    Ryd( 3d)     0.00001       3.80678

   502    H   16  S      Val( 1S)     0.76027      -0.23478
   503    H   16  S      Ryd( 4S)     0.00027       1.49151
   504    H   16  S      Ryd( 2S)     0.00008       0.38014
   505    H   16  S      Ryd( 3S)     0.00002       0.80175
   506    H   16  px     Ryd( 2p)     0.00010       0.65844
   507    H   16  px     Ryd( 3p)     0.00006       3.67785
   508    H   16  px     Ryd( 4p)     0.00001       6.99055
   509    H   16  py     Ryd( 2p)     0.00024       0.71980
   510    H   16  py     Ryd( 3p)     0.00008       3.78689
   511    H   16  py     Ryd( 4p)     0.00000       7.15527
   512    H   16  pz     Ryd( 2p)     0.00058       0.80797
   513    H   16  pz     Ryd( 3p)     0.00009       3.94012
   514    H   16  pz     Ryd( 4p)     0.00000       7.45855
   515    H   16  dxy    Ryd( 3d)     0.00001       3.52476
   516    H   16  dxz    Ryd( 3d)     0.00001       3.65932
   517    H   16  dyz    Ryd( 3d)     0.00001       3.79498
   518    H   16  dx2y2  Ryd( 3d)     0.00000       3.46570
   519    H   16  dz2    Ryd( 3d)     0.00001       3.79285

   520    C   17  S      Cor( 1S)     1.99919     -10.29663
   521    C   17  S      Val( 2S)     1.12910      -0.54773
   522    C   17  S      Ryd( 3S)     0.00064       0.97941
   523    C   17  S      Ryd( 4S)     0.00002       2.85200
   524    C   17  S      Ryd( 5S)     0.00000      20.59276
   525    C   17  px     Val( 2p)     1.08691      -0.37255
   526    C   17  px     Ryd( 4p)     0.00142       0.80184
   527    C   17  px     Ryd( 3p)     0.00003       0.38103
   528    C   17  px     Ryd( 5p)     0.00003       2.33041
   529    C   17  py     Val( 2p)     1.23388      -0.37278
   530    C   17  py     Ryd( 4p)     0.00212       0.74665
   531    C   17  py     Ryd( 3p)     0.00004       0.46991
   532    C   17  py     Ryd( 5p)     0.00001       2.54863
   533    C   17  pz     Val( 2p)     1.20522      -0.37679
   534    C   17  pz     Ryd( 4p)     0.00084       0.68212
   535    C   17  pz     Ryd( 3p)     0.00010       0.39718
   536    C   17  pz     Ryd( 5p)     0.00002       2.59388
   537    C   17  dxy    Ryd( 3d)     0.00067       1.13950
   538    C   17  dxy    Ryd( 4d)     0.00004       1.57821
   539    C   17  dxy    Ryd( 5d)     0.00003       6.65618
   540    C   17  dxz    Ryd( 3d)     0.00186       1.31437
   541    C   17  dxz    Ryd( 4d)     0.00012       1.89238
   542    C   17  dxz    Ryd( 5d)     0.00002       7.01981
   543    C   17  dyz    Ryd( 3d)     0.00209       1.18577
   544    C   17  dyz    Ryd( 4d)     0.00011       1.99332
   545    C   17  dyz    Ryd( 5d)     0.00001       6.92158
   546    C   17  dx2y2  Ryd( 3d)     0.00217       1.40138
   547    C   17  dx2y2  Ryd( 4d)     0.00012       1.89300
   548    C   17  dx2y2  Ryd( 5d)     0.00001       6.98166
   549    C   17  dz2    Ryd( 3d)     0.00094       1.01136
   550    C   17  dz2    Ryd( 4d)     0.00002       1.63288
   551    C   17  dz2    Ryd( 5d)     0.00001       6.70338
   552    C   17  f(0)   Ryd( 4f)     0.00000       3.63513
   553    C   17  f(C1)  Ryd( 4f)     0.00003       3.60866
   554    C   17  f(S1)  Ryd( 4f)     0.00002       3.64625
   555    C   17  f(C2)  Ryd( 4f)     0.00014       3.71667
   556    C   17  f(S2)  Ryd( 4f)     0.00002       3.67161
   557    C   17  f(C3)  Ryd( 4f)     0.00001       3.71310
   558    C   17  f(S3)  Ryd( 4f)     0.00003       3.69146

   559    H   18  S      Val( 1S)     0.71655      -0.19934
   560    H   18  S      Ryd( 4S)     0.00037       1.51589
   561    H   18  S      Ryd( 2S)     0.00007       0.46351
   562    H   18  S      Ryd( 3S)     0.00001       0.77339
   563    H   18  px     Ryd( 2p)     0.00021       1.11084
   564    H   18  px     Ryd( 3p)     0.00008       3.13109
   565    H   18  px     Ryd( 4p)     0.00001       8.17029
   566    H   18  py     Ryd( 2p)     0.00008       0.85401
   567    H   18  py     Ryd( 3p)     0.00009       2.61904
   568    H   18  py     Ryd( 4p)     0.00001       7.34026
   569    H   18  pz     Ryd( 2p)     0.00036       1.13958
   570    H   18  pz     Ryd( 3p)     0.00012       3.11117
   571    H   18  pz     Ryd( 4p)     0.00001       7.90899
   572    H   18  dxy    Ryd( 3d)     0.00000       3.52881
   573    H   18  dxz    Ryd( 3d)     0.00001       3.88443
   574    H   18  dyz    Ryd( 3d)     0.00001       3.56660
   575    H   18  dx2y2  Ryd( 3d)     0.00001       3.56105
   576    H   18  dz2    Ryd( 3d)     0.00001       3.71451

   577    H   19  S      Val( 1S)     0.73204      -0.20532
   578    H   19  S      Ryd( 4S)     0.00037       1.56536
   579    H   19  S      Ryd( 2S)     0.00007       0.42904
   580    H   19  S      Ryd( 3S)     0.00001       0.76252
   581    H   19  px     Ryd( 2p)     0.00013       0.85844
   582    H   19  px     Ryd( 3p)     0.00007       2.68468
   583    H   19  px     Ryd( 4p)     0.00000       7.52297
   584    H   19  py     Ryd( 2p)     0.00036       1.05928
   585    H   19  py     Ryd( 3p)     0.00012       3.09422
   586    H   19  py     Ryd( 4p)     0.00001       7.88960
   587    H   19  pz     Ryd( 2p)     0.00025       1.03047
   588    H   19  pz     Ryd( 3p)     0.00011       3.17498
   589    H   19  pz     Ryd( 4p)     0.00001       8.02917
   590    H   19  dxy    Ryd( 3d)     0.00001       3.47748
   591    H   19  dxz    Ryd( 3d)     0.00001       3.61895
   592    H   19  dyz    Ryd( 3d)     0.00001       3.81722
   593    H   19  dx2y2  Ryd( 3d)     0.00001       3.55645
   594    H   19  dz2    Ryd( 3d)     0.00001       3.78584

   595    H   20  S      Val( 1S)     0.74947      -0.21546
   596    H   20  S      Ryd( 4S)     0.00028       1.53793
   597    H   20  S      Ryd( 2S)     0.00006       0.41486
   598    H   20  S      Ryd( 3S)     0.00002       0.81092
   599    H   20  px     Ryd( 2p)     0.00025       0.64515
   600    H   20  px     Ryd( 3p)     0.00010       2.79155
   601    H   20  px     Ryd( 4p)     0.00001       7.55082
   602    H   20  py     Ryd( 2p)     0.00042       0.97734
   603    H   20  py     Ryd( 3p)     0.00013       3.74419
   604    H   20  py     Ryd( 4p)     0.00001       8.49973
   605    H   20  pz     Ryd( 2p)     0.00011       0.63011
   606    H   20  pz     Ryd( 3p)     0.00012       2.98497
   607    H   20  pz     Ryd( 4p)     0.00001       7.64880
   608    H   20  dxy    Ryd( 3d)     0.00001       3.76781
   609    H   20  dxz    Ryd( 3d)     0.00000       3.29913
   610    H   20  dyz    Ryd( 3d)     0.00001       3.90265
   611    H   20  dx2y2  Ryd( 3d)     0.00001       3.78024
   612    H   20  dz2    Ryd( 3d)     0.00001       3.48995

 WARNING:  Population inversion found on atom Zn    1
           Population inversion found on atom  C    2
           Population inversion found on atom  O    3
           Population inversion found on atom  N    4
           Population inversion found on atom  C    5
           Population inversion found on atom  C    6
           Population inversion found on atom  N    8
           Population inversion found on atom  H    9
           Population inversion found on atom  H   10
           Population inversion found on atom  H   11
           Population inversion found on atom  H   12
           Population inversion found on atom  C   13
           Population inversion found on atom  H   14
           Population inversion found on atom  H   15
           Population inversion found on atom  H   16
           Population inversion found on atom  C   17
           Population inversion found on atom  H   18
           Population inversion found on atom  H   19
           Population inversion found on atom  H   20


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
     Zn    1    1.52208     17.99961    10.47179    0.00652    28.47792
      C    2    0.74324      1.99937     3.22206    0.03534     5.25676
      O    3   -0.72135      1.99970     6.69422    0.02742     8.72135
      N    4   -0.56599      1.99928     5.55106    0.01565     7.56599
      C    5   -0.27894      1.99913     4.25754    0.02226     6.27894
      C    6    0.68177      1.99929     3.28201    0.03694     5.31823
      O    7   -0.74569      1.99973     6.71391    0.03204     8.74569
      N    8   -0.48309      1.99928     5.46798    0.01583     7.48309
      H    9    0.25072      0.00000     0.74679    0.00249     0.74928
      H   10    0.25914      0.00000     0.73897    0.00189     0.74086
      H   11    0.43889      0.00000     0.55775    0.00336     0.56111
      H   12    0.43122      0.00000     0.56573    0.00305     0.56878
      C   13   -0.39435      1.99927     4.37847    0.01661     6.39435
      H   14    0.25711      0.00000     0.74148    0.00141     0.74289
      H   15    0.23781      0.00000     0.76029    0.00190     0.76219
      H   16    0.23815      0.00000     0.76027    0.00157     0.76185
      C   17   -0.66808      1.99919     4.65512    0.01378     6.66808
      H   18    0.28199      0.00000     0.71655    0.00146     0.71801
      H   19    0.26641      0.00000     0.73204    0.00156     0.73359
      H   20    0.24897      0.00000     0.74947    0.00156     0.75103
 =======================================================================
   * Total *    2.00000     35.99385    61.76351    0.24265    98.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      35.99385 ( 99.9829% of  36)
   Valence                   61.76351 ( 99.6186% of  62)
   Natural Minimal Basis     97.75735 ( 99.7524% of  98)
   Natural Rydberg Basis      0.24265 (  0.2476% of  98)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
     Zn    1      [core]4S( 0.44)3d(10.00)4p( 0.04)
      C    2      [core]2S( 0.82)2p( 2.41)3d( 0.01)4p( 0.02)
      O    3      [core]2S( 1.71)2p( 4.98)3p( 0.01)3d( 0.02)
      N    4      [core]2S( 1.27)2p( 4.28)3d( 0.01)4p( 0.01)
      C    5      [core]2S( 1.04)2p( 3.22)3p( 0.01)3d( 0.01)
      C    6      [core]2S( 0.81)2p( 2.47)3d( 0.01)4p( 0.02)
      O    7      [core]2S( 1.72)2p( 5.00)3p( 0.01)3d( 0.02)
      N    8      [core]2S( 1.29)2p( 4.18)3d( 0.01)4p( 0.01)
      H    9            1S( 0.75)
      H   10            1S( 0.74)
      H   11            1S( 0.56)
      H   12            1S( 0.57)
      C   13      [core]2S( 1.11)2p( 3.27)3p( 0.01)3d( 0.01)
      H   14            1S( 0.74)
      H   15            1S( 0.76)
      H   16            1S( 0.76)
      C   17      [core]2S( 1.13)2p( 3.53)3d( 0.01)
      H   18            1S( 0.72)
      H   19            1S( 0.73)
      H   20            1S( 0.75)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90    96.13707   1.86293     18  22   0   9     5      4    0.41
   2(2)    1.90    96.13418   1.86582     18  22   0   9     5      4    0.31
   3(3)    1.90    96.13707   1.86293     18  22   0   9     5      4    0.41
   4(4)    1.90    96.13418   1.86582     18  22   0   9     5      4    0.31
   5(5)    1.90    96.13707   1.86293     18  22   0   9     5      4    0.41
   6(6)    1.90    96.13418   1.86582     18  22   0   9     5      4    0.31
   7(7)    1.90    96.13707   1.86293     18  22   0   9     5      4    0.41
   8(8)    1.90    96.13418   1.86582     18  22   0   9     5      4    0.31
   9(9)    1.90    96.13707   1.86293     18  22   0   9     5      4    0.41
  10(1)    1.80    96.29467   1.70533     18  20   0  11     2      3    0.41
  11(2)    1.80    96.28932   1.71068     18  20   0  11     2      3    0.37
  12(3)    1.80    96.18124   1.81876     18  20   0  11     2      3    0.42
  13(4)    1.80    96.28932   1.71068     18  20   0  11     2      3    0.37
  14(5)    1.80    96.18124   1.81876     18  20   0  11     2      3    0.42
  15(6)    1.80    96.28932   1.71068     18  20   0  11     2      3    0.37
  16(7)    1.80    96.18124   1.81876     18  20   0  11     2      3    0.42
  17(8)    1.80    96.28932   1.71068     18  20   0  11     2      3    0.37
  18(9)    1.80    96.18124   1.81876     18  20   0  11     2      3    0.42
  19(1)    1.70    96.41767   1.58233     18  21   0  10     1      3    0.41
  20(2)    1.70    96.45528   1.54472     18  21   0  10     1      3    0.37
  21(3)    1.70    96.18124   1.81876     18  20   0  11     2      3    0.42
  22(4)    1.70    96.45528   1.54472     18  21   0  10     1      3    0.37
  23(1)    1.60    96.15317   1.84683     18  20   0  11     0      3    0.41
  24(2)    1.60    95.87911   2.12089     18  19   0  12     1      3    0.42
  25(3)    1.60    96.15317   1.84683     18  20   0  11     0      3    0.41
  26(1)    1.50    95.07170   2.92830     18  18   0  13     0      4    0.78
  27(2)    1.50    95.54684   2.45316     18  18   0  13     0      3    0.42
  28(3)    1.50    95.07170   2.92830     18  18   0  13     0      4    0.78
  29(4)    1.50    95.54684   2.45316     18  18   0  13     0      3    0.42
  30(1)    1.70    96.45528   1.54472     18  21   0  10     1      3    0.37
 -----------------------------------------------------------------------------

 Structure accepted: RESONANCE keyword permits strongly delocalized structure

 --------------------------------------------------------
   Core                     35.99382 ( 99.983% of  36)
   Valence Lewis            60.46146 ( 97.518% of  62)
  ==================       ============================
   Total Lewis              96.45528 ( 98.424% of  98)
  -----------------------------------------------------
   Valence non-Lewis         1.41240 (  1.441% of  98)
   Rydberg non-Lewis         0.13232 (  0.135% of  98)
  ==================       ============================
   Total non-Lewis           1.54472 (  1.576% of  98)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.73515) BD ( 1)Zn   1 - O   7  
                ( 11.17%)   0.3342*Zn   1 s( 95.83%)p 0.04(  3.88%)d 0.00(  0.27%)
                                                  f 0.00(  0.03%)g 0.00(  0.00%)
                                            0.0000  0.0000 -0.0029 -0.9789 -0.0051
                                            0.0009  0.0015  0.0000  0.0000  0.0000
                                            0.0000  0.0014  0.1680  0.0364 -0.0018
                                            0.0002  0.0000  0.0000  0.0005  0.0888
                                            0.0344  0.0027  0.0001 -0.0002  0.0000
                                           -0.0009  0.0018  0.0009 -0.0112  0.0001
                                            0.0000 -0.0068  0.0052 -0.0096  0.0012
                                            0.0212 -0.0080  0.0030  0.0001  0.0169
                                           -0.0216  0.0029 -0.0007  0.0119 -0.0183
                                            0.0015 -0.0012  0.0246  0.0132  0.0001
                                           -0.0016 -0.0042  0.0035 -0.0001  0.0050
                                           -0.0042  0.0003  0.0017 -0.0031  0.0003
                                           -0.0027  0.0013  0.0001  0.0004 -0.0021
                                            0.0002  0.0054 -0.0069  0.0005  0.0084
                                           -0.0024 -0.0004  0.0002  0.0002  0.0005
                                            0.0003 -0.0007  0.0003  0.0001  0.0002
                                           -0.0004
                ( 88.83%)   0.9425* O   7 s(  0.04%)p99.99( 99.54%)d10.90(  0.41%)
                                                  f 0.30(  0.01%)
                                            0.0006 -0.0136  0.0137 -0.0025 -0.0001
                                            0.0002 -0.0057  0.0008 -0.0011 -0.7345
                                           -0.0020  0.0028 -0.0007  0.6751  0.0062
                                            0.0027 -0.0006 -0.0077  0.0045 -0.0002
                                           -0.0003 -0.0030  0.0003  0.0305 -0.0077
                                            0.0006 -0.0110 -0.0053  0.0004 -0.0538
                                            0.0012  0.0003  0.0039  0.0031  0.0060
                                            0.0008  0.0017  0.0042  0.0054
     2. (1.99286) BD ( 1) C   2 - O   3  
                ( 33.85%)   0.5818* C   2 s( 29.96%)p 2.33( 69.88%)d 0.00(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5463 -0.0338 -0.0017 -0.0028
                                           -0.2251 -0.0071  0.0002 -0.0006  0.7964
                                           -0.0351 -0.0072  0.0029 -0.1115  0.0128
                                            0.0032  0.0006  0.0197 -0.0009 -0.0013
                                           -0.0008  0.0048 -0.0004  0.0024 -0.0137
                                           -0.0022  0.0209 -0.0117 -0.0042  0.0058
                                           -0.0128 -0.0013  0.0047  0.0008 -0.0055
                                            0.0053  0.0018  0.0012 -0.0076
                ( 66.15%)   0.8134* O   3 s( 38.37%)p 1.60( 61.25%)d 0.01(  0.36%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.6194 -0.0027 -0.0055 -0.0002
                                           -0.0279  0.0022 -0.0005  0.0012 -0.6586
                                            0.0160 -0.0048  0.0010  0.4214 -0.0098
                                            0.0044 -0.0014  0.0036 -0.0063  0.0003
                                           -0.0036  0.0034 -0.0002 -0.0410 -0.0079
                                           -0.0001 -0.0393 -0.0099 -0.0003 -0.0105
                                           -0.0071  0.0003 -0.0055 -0.0007  0.0014
                                           -0.0082 -0.0015 -0.0029  0.0077
     3. (1.92450) BD ( 2) C   2 - O   3  
                ( 20.62%)   0.4541* C   2 s(  1.38%)p70.83( 98.01%)d 0.42(  0.58%)
                                                  f 0.02(  0.03%)
                                            0.0002  0.1166 -0.0157 -0.0006 -0.0004
                                            0.3938  0.0036 -0.0022  0.0011 -0.0964
                                           -0.0316  0.0008 -0.0022 -0.9024  0.0194
                                           -0.0004 -0.0021 -0.0296  0.0052 -0.0016
                                            0.0141  0.0112  0.0003  0.0577 -0.0018
                                            0.0023 -0.0025  0.0034 -0.0015 -0.0344
                                            0.0021 -0.0023  0.0074 -0.0051  0.0087
                                            0.0093 -0.0073 -0.0040 -0.0005
                ( 79.38%)   0.8909* O   3 s(  0.55%)p99.99( 99.17%)d 0.50(  0.28%)
                                                  f 0.02(  0.01%)
                                           -0.0004  0.0735  0.0074 -0.0015 -0.0001
                                            0.5743  0.0073 -0.0028  0.0010 -0.4061
                                           -0.0064  0.0005 -0.0003 -0.7047  0.0133
                                           -0.0018  0.0005 -0.0126 -0.0063  0.0003
                                            0.0255 -0.0049  0.0001  0.0234  0.0014
                                           -0.0001 -0.0277  0.0013 -0.0002 -0.0235
                                           -0.0032  0.0002  0.0015 -0.0015  0.0081
                                            0.0026  0.0000 -0.0065  0.0015
     4. (1.99044) BD ( 1) C   2 - N   4  
                ( 37.40%)   0.6116* C   2 s( 31.19%)p 2.20( 68.69%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0001  0.5584 -0.0114 -0.0033  0.0033
                                           -0.5912  0.0086  0.0003  0.0085 -0.5664
                                            0.0248 -0.0013  0.0061 -0.1258 -0.0039
                                           -0.0015  0.0014 -0.0290  0.0012  0.0029
                                           -0.0030  0.0022 -0.0009 -0.0019  0.0033
                                            0.0009  0.0010  0.0021  0.0001  0.0143
                                           -0.0006 -0.0010  0.0004  0.0028  0.0040
                                           -0.0010 -0.0008  0.0045 -0.0018
                ( 62.60%)   0.7912* N   4 s( 37.13%)p 1.69( 62.70%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6093  0.0017  0.0007  0.0003
                                            0.5725 -0.0097 -0.0036 -0.0010  0.5468
                                            0.0022 -0.0046  0.0011  0.0103 -0.0068
                                           -0.0019 -0.0009  0.0319  0.0023  0.0002
                                            0.0035  0.0019 -0.0015 -0.0014  0.0005
                                            0.0010 -0.0077  0.0028 -0.0004 -0.0219
                                           -0.0017  0.0011 -0.0021 -0.0049 -0.0050
                                            0.0030 -0.0001 -0.0054  0.0043
     5. (1.96177) BD ( 1) C   2 - C  17  
                ( 52.41%)   0.7239* C   2 s( 37.57%)p 1.66( 62.41%)d 0.00(  0.02%)
                                                  f 0.00(  0.00%)
                                           -0.0002  0.6122  0.0299  0.0028 -0.0005
                                            0.6642  0.0241 -0.0022 -0.0004 -0.1773
                                           -0.0149  0.0029 -0.0023  0.3879  0.0126
                                           -0.0018  0.0011  0.0066 -0.0049 -0.0010
                                            0.0015  0.0080  0.0020 -0.0047 -0.0023
                                           -0.0009 -0.0031  0.0073  0.0016 -0.0020
                                           -0.0025 -0.0004 -0.0012  0.0009 -0.0001
                                           -0.0008 -0.0003  0.0008 -0.0008
                ( 47.59%)   0.6899* C  17 s( 26.26%)p 2.80( 73.52%)d 0.01(  0.22%)
                                                  f 0.00(  0.00%)
                                            0.0005  0.5122  0.0145  0.0030  0.0001
                                           -0.7497  0.0145 -0.0013 -0.0004  0.2100
                                           -0.0057  0.0010 -0.0003 -0.3589  0.0086
                                           -0.0009 -0.0002 -0.0179 -0.0006 -0.0001
                                            0.0286  0.0022 -0.0001 -0.0077 -0.0012
                                            0.0000  0.0293 -0.0010  0.0003 -0.0093
                                           -0.0020  0.0003 -0.0005  0.0008  0.0009
                                           -0.0034  0.0013 -0.0004  0.0023
     6. (1.98619) BD ( 1) N   4 - C   5  
                ( 61.43%)   0.7838* N   4 s( 33.59%)p 1.97( 66.28%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5795  0.0079 -0.0016  0.0001
                                           -0.7221  0.0029  0.0074  0.0003  0.1172
                                            0.0222 -0.0012  0.0000 -0.3566  0.0014
                                            0.0016 -0.0003 -0.0117  0.0014 -0.0007
                                            0.0238  0.0020 -0.0008 -0.0099  0.0012
                                            0.0005  0.0144  0.0039 -0.0002 -0.0126
                                            0.0021  0.0008  0.0062  0.0014  0.0006
                                           -0.0070  0.0029 -0.0039  0.0009
                ( 38.57%)   0.6210* C   5 s( 23.86%)p 3.19( 76.04%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.4869  0.0386 -0.0001 -0.0003
                                            0.7450 -0.0344 -0.0049 -0.0064 -0.1149
                                            0.0330  0.0003  0.0002  0.4355 -0.0120
                                            0.0012 -0.0033  0.0026 -0.0066 -0.0004
                                            0.0181  0.0164 -0.0021  0.0034 -0.0059
                                           -0.0005  0.0158  0.0078  0.0011 -0.0006
                                           -0.0015 -0.0009 -0.0007 -0.0002  0.0028
                                            0.0031 -0.0041 -0.0002  0.0019
     7. (1.98387) BD ( 1) N   4 - H  11  
                ( 72.29%)   0.8502* N   4 s( 29.04%)p 2.44( 70.86%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5388  0.0062 -0.0009  0.0004
                                           -0.1472 -0.0033  0.0016 -0.0002  0.7609
                                           -0.0034 -0.0006 -0.0011 -0.3286  0.0009
                                            0.0008  0.0007  0.0073  0.0016  0.0008
                                           -0.0079  0.0009  0.0007  0.0203  0.0031
                                            0.0001  0.0152  0.0064  0.0003  0.0086
                                            0.0014 -0.0008  0.0060 -0.0010 -0.0029
                                            0.0045  0.0031 -0.0003 -0.0040
                ( 27.71%)   0.5264* H  11 s( 99.83%)p 0.00(  0.17%)d 0.00(  0.00%)
                                           -0.9991 -0.0025  0.0003  0.0000 -0.0035
                                            0.0047 -0.0002  0.0362 -0.0077 -0.0048
                                           -0.0164  0.0049  0.0014 -0.0012 -0.0002
                                           -0.0022 -0.0033 -0.0008
     8. (1.97572) BD ( 1) C   5 - C   6  
                ( 50.05%)   0.7074* C   5 s( 26.45%)p 2.77( 73.39%)d 0.01(  0.16%)
                                                  f 0.00(  0.00%)
                                            0.0003  0.5143  0.0042  0.0011  0.0004
                                           -0.5827  0.0092  0.0003 -0.0013  0.3562
                                            0.0032  0.0013  0.0003  0.5170  0.0016
                                            0.0023  0.0025 -0.0218  0.0024 -0.0007
                                           -0.0287 -0.0010  0.0008  0.0157  0.0020
                                           -0.0010  0.0080 -0.0010 -0.0001 -0.0008
                                            0.0024 -0.0009  0.0000 -0.0006  0.0009
                                            0.0030 -0.0014  0.0032 -0.0011
                ( 49.95%)   0.7068* C   6 s( 35.56%)p 1.81( 64.40%)d 0.00(  0.04%)
                                                  f 0.00(  0.00%)
                                           -0.0001  0.5954  0.0338  0.0021  0.0010
                                            0.5802  0.0214 -0.0041 -0.0011 -0.3903
                                           -0.0149  0.0012 -0.0009 -0.3925 -0.0138
                                            0.0053  0.0003  0.0056 -0.0095 -0.0007
                                            0.0048 -0.0109 -0.0006  0.0030  0.0057
                                            0.0006  0.0024  0.0045  0.0002 -0.0042
                                           -0.0048  0.0009  0.0017 -0.0003  0.0003
                                            0.0001  0.0014 -0.0009 -0.0012
     9. (1.95769) BD ( 1) C   5 - H   9  
                ( 62.30%)   0.7893* C   5 s( 23.90%)p 3.18( 75.98%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0001 -0.4886  0.0168  0.0010  0.0005
                                           -0.1567 -0.0043 -0.0003  0.0000 -0.5299
                                           -0.0275  0.0005 -0.0021  0.6735 -0.0089
                                            0.0054  0.0006 -0.0015 -0.0063  0.0016
                                            0.0028  0.0022  0.0002  0.0278  0.0031
                                           -0.0007  0.0157  0.0004 -0.0005 -0.0003
                                           -0.0057 -0.0012 -0.0001 -0.0009 -0.0017
                                           -0.0050  0.0043 -0.0012  0.0000
                ( 37.70%)   0.6140* H   9 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9997 -0.0015  0.0001 -0.0002  0.0006
                                           -0.0002  0.0020 -0.0215  0.0029  0.0024
                                            0.0062 -0.0128 -0.0012  0.0004 -0.0009
                                           -0.0015  0.0002 -0.0001
    10. (1.97464) BD ( 1) C   5 - H  10  
                ( 62.86%)   0.7929* C   5 s( 25.86%)p 2.86( 74.05%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                            0.0003 -0.5084  0.0085 -0.0001 -0.0001
                                            0.2773  0.0172 -0.0012 -0.0027  0.7594
                                            0.0161 -0.0004  0.0016  0.2937 -0.0081
                                           -0.0004 -0.0023 -0.0190  0.0003 -0.0009
                                           -0.0064 -0.0001  0.0000 -0.0115 -0.0007
                                           -0.0021  0.0114  0.0061  0.0008  0.0119
                                            0.0012 -0.0012  0.0003 -0.0004 -0.0043
                                           -0.0047  0.0034 -0.0034 -0.0028
                ( 37.14%)   0.6094* H  10 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9997 -0.0009 -0.0001 -0.0002  0.0095
                                           -0.0014 -0.0013  0.0157 -0.0087 -0.0021
                                            0.0002 -0.0083  0.0008  0.0010 -0.0012
                                            0.0008 -0.0016 -0.0016
    11. (1.99327) BD ( 1) C   6 - O   7  
                ( 34.86%)   0.5904* C   6 s( 31.19%)p 2.20( 68.68%)d 0.00(  0.11%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.5574  0.0355  0.0010  0.0031
                                           -0.1849  0.0055  0.0013 -0.0017 -0.6661
                                            0.0260  0.0049 -0.0037 -0.4549  0.0333
                                            0.0062  0.0001  0.0044 -0.0075 -0.0026
                                            0.0069 -0.0010 -0.0020  0.0134 -0.0214
                                           -0.0024 -0.0156  0.0088  0.0022  0.0007
                                           -0.0005  0.0004  0.0049 -0.0018 -0.0045
                                            0.0063 -0.0063  0.0057  0.0014
                ( 65.14%)   0.8071* O   7 s( 37.04%)p 1.69( 62.51%)d 0.01(  0.43%)
                                                  f 0.00(  0.02%)
                                           -0.0001 -0.6086  0.0068  0.0053  0.0003
                                            0.2079 -0.0051 -0.0004  0.0002  0.5218
                                           -0.0119  0.0019 -0.0005  0.5561 -0.0129
                                            0.0069 -0.0025 -0.0170 -0.0072  0.0001
                                           -0.0188 -0.0039 -0.0002 -0.0510 -0.0123
                                           -0.0001  0.0200  0.0075  0.0001 -0.0195
                                            0.0020 -0.0004 -0.0031  0.0023  0.0050
                                           -0.0075  0.0064 -0.0048 -0.0031
    12. (1.99164) BD ( 1) C   6 - N   8  
                ( 38.28%)   0.6187* C   6 s( 32.93%)p 2.03( 66.98%)d 0.00(  0.09%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5737 -0.0139 -0.0028  0.0016
                                           -0.7889  0.0270  0.0024  0.0096 -0.1811
                                            0.0130  0.0023  0.0009 -0.1166 -0.0004
                                           -0.0009 -0.0021 -0.0161 -0.0014  0.0021
                                           -0.0069  0.0013  0.0011 -0.0019 -0.0004
                                           -0.0014 -0.0178  0.0053  0.0020  0.0138
                                           -0.0010 -0.0012  0.0016  0.0033 -0.0003
                                           -0.0013 -0.0025 -0.0009 -0.0043
                ( 61.72%)   0.7856* N   8 s( 36.98%)p 1.70( 62.82%)d 0.01(  0.19%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6081  0.0015 -0.0005  0.0002
                                            0.7427 -0.0048 -0.0059 -0.0009  0.2650
                                            0.0027 -0.0004  0.0017  0.0793  0.0001
                                           -0.0002  0.0014  0.0263 -0.0004  0.0001
                                            0.0063 -0.0002  0.0006  0.0051  0.0029
                                           -0.0024  0.0254  0.0046 -0.0010 -0.0202
                                           -0.0025  0.0009 -0.0015 -0.0059 -0.0024
                                            0.0018  0.0051  0.0040  0.0048
    13. (1.92415) BD ( 2) C   6 - N   8  
                ( 27.00%)   0.5196* C   6 s(  0.37%)p99.99( 99.43%)d 0.51(  0.19%)
                                                  f 0.04(  0.01%)
                                            0.0000  0.0587 -0.0153 -0.0007  0.0021
                                            0.0653  0.0007 -0.0008  0.0020 -0.6064
                                           -0.0252 -0.0174 -0.0047  0.7880  0.0137
                                            0.0148  0.0023 -0.0206  0.0153 -0.0036
                                            0.0206 -0.0216  0.0037  0.0006 -0.0067
                                            0.0012 -0.0023 -0.0121  0.0006 -0.0059
                                           -0.0094 -0.0005 -0.0001  0.0012  0.0090
                                            0.0067  0.0028  0.0028 -0.0024
                ( 73.00%)   0.8544* N   8 s(  0.62%)p99.99( 99.26%)d 0.16(  0.10%)
                                                  f 0.03(  0.02%)
                                            0.0001  0.0789  0.0030  0.0012  0.0003
                                            0.0727  0.0014  0.0002 -0.0003 -0.6180
                                            0.0010 -0.0067 -0.0004  0.7780  0.0009
                                            0.0059  0.0009 -0.0148  0.0010 -0.0002
                                            0.0246 -0.0036  0.0007  0.0086 -0.0008
                                           -0.0004  0.0091 -0.0007 -0.0001 -0.0030
                                            0.0005  0.0004 -0.0015  0.0020  0.0086
                                            0.0093  0.0027  0.0036 -0.0033
    14. (1.98188) BD ( 1) N   8 - H  12  
                ( 71.92%)   0.8481* N   8 s( 27.74%)p 2.60( 72.12%)d 0.00(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0004 -0.5267  0.0075 -0.0007  0.0005
                                            0.1460 -0.0132  0.0017 -0.0004  0.6350
                                            0.0003 -0.0014 -0.0012  0.5444  0.0038
                                           -0.0024 -0.0017 -0.0001 -0.0035  0.0002
                                           -0.0006 -0.0038  0.0003 -0.0318 -0.0028
                                            0.0003  0.0095  0.0033  0.0013 -0.0116
                                            0.0003 -0.0006 -0.0059  0.0008  0.0049
                                           -0.0041  0.0034 -0.0022  0.0014
                ( 28.08%)   0.5299* H  12 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                           -0.9992 -0.0028  0.0005  0.0001  0.0056
                                            0.0008 -0.0024  0.0260 -0.0035 -0.0033
                                            0.0288 -0.0035 -0.0030  0.0019  0.0018
                                            0.0029 -0.0027  0.0014
    15. (1.99017) BD ( 1) N   8 - C  13  
                ( 65.16%)   0.8072* N   8 s( 34.49%)p 1.90( 65.42%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5872 -0.0090  0.0004 -0.0002
                                            0.6479 -0.0149 -0.0039  0.0015 -0.3784
                                           -0.0148  0.0039 -0.0010 -0.3011 -0.0112
                                            0.0010 -0.0014  0.0152  0.0031  0.0000
                                            0.0059  0.0031  0.0000 -0.0168  0.0014
                                            0.0011 -0.0041 -0.0010  0.0003  0.0143
                                           -0.0014 -0.0006  0.0044 -0.0021  0.0005
                                           -0.0010  0.0050  0.0019 -0.0050
                ( 34.84%)   0.5902* C  13 s( 22.01%)p 3.53( 77.80%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                           -0.0002 -0.4673 -0.0411 -0.0013  0.0003
                                           -0.6963  0.0323 -0.0024  0.0058  0.4406
                                           -0.0368 -0.0006 -0.0013  0.3102 -0.0197
                                            0.0009 -0.0027  0.0256  0.0102 -0.0007
                                            0.0189  0.0077 -0.0012 -0.0126 -0.0041
                                            0.0005 -0.0192 -0.0008  0.0007  0.0143
                                            0.0030 -0.0003  0.0002 -0.0001 -0.0024
                                            0.0005 -0.0033 -0.0004  0.0014
    16. (1.97806) BD ( 1) C  13 - H  14  
                ( 62.66%)   0.7916* C  13 s( 26.30%)p 2.80( 73.55%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5129 -0.0041  0.0006  0.0003
                                           -0.5773 -0.0008 -0.0007  0.0014 -0.5687
                                           -0.0182  0.0018 -0.0013  0.2801 -0.0011
                                           -0.0004  0.0004  0.0284 -0.0012  0.0005
                                           -0.0120  0.0029 -0.0009 -0.0118 -0.0007
                                           -0.0002 -0.0066 -0.0011  0.0017 -0.0140
                                            0.0020  0.0002 -0.0012  0.0009  0.0030
                                           -0.0009  0.0052  0.0042 -0.0033
                ( 37.34%)   0.6111* H  14 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9997  0.0004  0.0002  0.0001 -0.0115
                                            0.0071 -0.0004 -0.0212  0.0016  0.0013
                                            0.0045 -0.0043  0.0003 -0.0033  0.0011
                                            0.0018  0.0009  0.0017
    17. (1.98833) BD ( 1) C  13 - H  15  
                ( 61.87%)   0.7865* C  13 s( 25.90%)p 2.86( 73.96%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5089 -0.0099 -0.0010  0.0000
                                            0.2666  0.0218 -0.0013  0.0008  0.5047
                                            0.0028 -0.0002  0.0005  0.6429  0.0013
                                            0.0007  0.0015  0.0153 -0.0001 -0.0005
                                            0.0201 -0.0010 -0.0008  0.0250 -0.0023
                                            0.0007 -0.0034  0.0003 -0.0014  0.0076
                                            0.0009  0.0008 -0.0004  0.0019  0.0037
                                           -0.0010  0.0060 -0.0013 -0.0006
                ( 38.13%)   0.6175* H  15 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0002  0.0001  0.0002  0.0098
                                            0.0030 -0.0030  0.0146 -0.0032 -0.0011
                                            0.0139 -0.0054 -0.0017 -0.0007 -0.0013
                                           -0.0027 -0.0002 -0.0009
    18. (1.96882) BD ( 1) C  13 - H  16  
                ( 61.60%)   0.7849* C  13 s( 25.93%)p 2.85( 73.90%)d 0.01(  0.16%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5092 -0.0079 -0.0004 -0.0001
                                           -0.3248  0.0107 -0.0040  0.0006  0.4732
                                            0.0014 -0.0002  0.0007 -0.6397 -0.0154
                                            0.0009 -0.0025 -0.0108  0.0025 -0.0007
                                            0.0147 -0.0002  0.0010 -0.0283  0.0024
                                           -0.0003 -0.0080  0.0012 -0.0001  0.0194
                                           -0.0010 -0.0012 -0.0003 -0.0028  0.0052
                                            0.0012  0.0049  0.0012 -0.0014
                ( 38.40%)   0.6196* H  16 s( 99.92%)p 0.00(  0.08%)d 0.00(  0.00%)
                                            0.9996  0.0006  0.0002  0.0001  0.0002
                                            0.0055 -0.0006  0.0127 -0.0065  0.0003
                                           -0.0223  0.0056  0.0013  0.0013 -0.0020
                                            0.0030  0.0006 -0.0022
    19. (1.95803) BD ( 1) C  17 - H  18  
                ( 63.53%)   0.7970* C  17 s( 24.19%)p 3.13( 75.68%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4918 -0.0041 -0.0008 -0.0001
                                            0.6283 -0.0078 -0.0011 -0.0003  0.0204
                                            0.0060  0.0003 -0.0006 -0.6010 -0.0146
                                           -0.0013 -0.0006  0.0021  0.0003  0.0002
                                           -0.0261 -0.0049 -0.0008 -0.0060  0.0004
                                            0.0010  0.0120 -0.0003  0.0010  0.0196
                                           -0.0003 -0.0016  0.0007  0.0025  0.0020
                                           -0.0063  0.0012  0.0007  0.0010
                ( 36.47%)   0.6039* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9998  0.0004  0.0002  0.0001  0.0096
                                           -0.0049 -0.0017  0.0029  0.0009  0.0000
                                           -0.0186 -0.0009  0.0020  0.0000  0.0030
                                            0.0002 -0.0019 -0.0008
    20. (1.96696) BD ( 1) C  17 - H  19  
                ( 62.90%)   0.7931* C  17 s( 24.32%)p 3.11( 75.54%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.4931 -0.0038 -0.0014  0.0001
                                            0.1952 -0.0135 -0.0019 -0.0005  0.5694
                                            0.0127 -0.0001 -0.0004  0.6267 -0.0016
                                           -0.0008  0.0010 -0.0006  0.0017  0.0022
                                            0.0036 -0.0002  0.0010  0.0323  0.0011
                                            0.0004 -0.0157 -0.0027  0.0008  0.0030
                                            0.0026  0.0009 -0.0005  0.0031  0.0027
                                           -0.0054  0.0023 -0.0008  0.0010
                ( 37.10%)   0.6091* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0005  0.0002  0.0001 -0.0038
                                           -0.0048 -0.0006  0.0185  0.0004 -0.0014
                                            0.0133 -0.0023 -0.0019 -0.0005 -0.0012
                                           -0.0030  0.0010 -0.0009
    21. (1.97521) BD ( 1) C  17 - H  20  
                ( 62.13%)   0.7882* C  17 s( 25.21%)p 2.96( 74.64%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0002 -0.5021  0.0020  0.0005  0.0000
                                            0.0428  0.0194 -0.0009  0.0001  0.7932
                                            0.0051 -0.0011 -0.0010 -0.3391  0.0061
                                           -0.0006  0.0000 -0.0153 -0.0008  0.0028
                                            0.0028  0.0019 -0.0004  0.0195 -0.0002
                                            0.0015  0.0224  0.0025  0.0015  0.0162
                                           -0.0017 -0.0006  0.0012 -0.0017 -0.0017
                                            0.0060 -0.0012  0.0003 -0.0033
                ( 37.87%)   0.6154* H  20 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0001 -0.0003  0.0000  0.0123
                                            0.0044 -0.0012  0.0178 -0.0063 -0.0029
                                           -0.0033  0.0046  0.0008  0.0002  0.0003
                                           -0.0027 -0.0023 -0.0013
    22. (2.00000) CR ( 1)Zn   1           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    23. (2.00000) CR ( 2)Zn   1           s(100.00%)
                                            0.0000  1.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    24. (1.99986) CR ( 3)Zn   1           s(100.00%)p 0.00(  0.00%)
                                            0.0000  0.0000  1.0000 -0.0028  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0005  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0003
                                            0.0001  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    25. (2.00000) CR ( 4)Zn   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    26. (1.99994) CR ( 5)Zn   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0014  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  1.0000 -0.0002 -0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    27. (2.00000) CR ( 6)Zn   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  1.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    28. (1.99984) CR ( 7)Zn   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0005  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  1.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    29. (2.00000) CR ( 8)Zn   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  1.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    30. (1.99997) CR ( 9)Zn   1           s(  0.00%)p 1.00(100.00%)
                                            0.0000  0.0000  0.0000  0.0009  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0002  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                           -1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    31. (1.99936) CR ( 1) C   2           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    32. (1.99970) CR ( 1) O   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0000  0.0000
                                            0.0005  0.0000  0.0000  0.0000  0.0001
                                            0.0000  0.0000  0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    33. (1.99928) CR ( 1) N   4           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000  0.0001  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    34. (1.99912) CR ( 1) C   5           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0001  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000 -0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    35. (1.99929) CR ( 1) C   6           s(100.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    36. (1.99973) CR ( 1) O   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0006
                                            0.0000  0.0000  0.0000 -0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    37. (1.99928) CR ( 1) N   8           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0003  0.0000  0.0000  0.0000
                                           -0.0001  0.0000  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.0000 -0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    38. (1.99927) CR ( 1) C  13           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                           -0.0002  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    39. (1.99918) CR ( 1) C  17           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0004  0.0000  0.0000  0.0000 -0.0002
                                            0.0000  0.0000  0.0000  0.0003  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
    40. (1.99994) LP ( 1)Zn   1           s(  0.01%)p 0.00(  0.00%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0085  0.0005
                                           -0.0002 -0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0005 -0.0001  0.0005
                                            0.0000  0.0000  0.0000  0.0000 -0.0038
                                           -0.0012 -0.0005  0.0001  0.0000  0.0000
                                            0.0000 -0.0039 -0.0019  0.0000  0.0001
                                            0.0000  0.2092 -0.0001 -0.0001  0.0000
                                            0.7031 -0.0002  0.0002  0.0000 -0.3103
                                           -0.0001  0.0002  0.0001  0.5520 -0.0001
                                            0.0001  0.0000 -0.2466  0.0004  0.0000
                                            0.0000  0.0015  0.0003  0.0000 -0.0005
                                           -0.0001  0.0000 -0.0002  0.0000  0.0000
                                            0.0003  0.0003  0.0001  0.0026  0.0009
                                            0.0001 -0.0015 -0.0004  0.0000  0.0023
                                            0.0008  0.0001 -0.0001  0.0001 -0.0001
                                            0.0002  0.0000  0.0001  0.0001  0.0000
                                            0.0001
    41. (1.99993) LP ( 2)Zn   1           s(  0.02%)p 0.43(  0.01%)d99.99( 99.98%)
                                                  f 0.14(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0122  0.0010
                                           -0.0005 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0033 -0.0019 -0.0003
                                            0.0001  0.0000  0.0000  0.0000 -0.0026
                                           -0.0024 -0.0007  0.0001  0.0000  0.0000
                                            0.0000 -0.0053 -0.0030  0.0000  0.0002
                                            0.0000 -0.3892 -0.0003  0.0000  0.0000
                                           -0.0098  0.0002 -0.0001  0.0000 -0.5483
                                           -0.0001 -0.0001  0.0000  0.1728  0.0003
                                            0.0000  0.0000  0.7195 -0.0004  0.0003
                                            0.0000  0.0008  0.0005  0.0001  0.0000
                                            0.0003  0.0000  0.0034  0.0012  0.0001
                                            0.0019  0.0006  0.0001  0.0006  0.0000
                                            0.0000  0.0014  0.0007  0.0001  0.0010
                                            0.0002  0.0000  0.0002  0.0001  0.0000
                                            0.0001 -0.0001  0.0001 -0.0001  0.0000
                                            0.0000
    42. (1.99985) LP ( 3)Zn   1           s(  0.00%)p 0.00(  0.01%)d 1.00( 99.99%)
                                                  f 0.00(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0043  0.0009
                                           -0.0001 -0.0004  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0014  0.0013  0.0003
                                           -0.0001  0.0000  0.0000  0.0000 -0.0063
                                           -0.0032 -0.0013  0.0001  0.0000  0.0000
                                            0.0000  0.0025  0.0011  0.0002 -0.0001
                                            0.0000  0.2628  0.0000 -0.0002 -0.0001
                                           -0.5092  0.0010  0.0001  0.0001  0.2603
                                            0.0003 -0.0001  0.0000  0.7624 -0.0003
                                           -0.0002  0.0000  0.1503  0.0002  0.0001
                                            0.0000 -0.0010 -0.0003  0.0000  0.0002
                                           -0.0001  0.0000  0.0011  0.0006  0.0000
                                           -0.0010 -0.0005  0.0000 -0.0026 -0.0005
                                           -0.0001 -0.0020 -0.0004  0.0000  0.0035
                                            0.0012  0.0001  0.0001 -0.0001  0.0001
                                            0.0000  0.0000  0.0001  0.0001  0.0000
                                            0.0001
    43. (1.99978) LP ( 4)Zn   1           s(  0.09%)p 0.07(  0.01%)d99.99( 99.90%)
                                                  f 0.02(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0307  0.0016
                                           -0.0011  0.0001  0.0000  0.0000  0.0000
                                            0.0000  0.0000  0.0031  0.0012  0.0004
                                            0.0000  0.0000  0.0000  0.0000 -0.0068
                                           -0.0011 -0.0005  0.0000  0.0000  0.0000
                                            0.0000  0.0013  0.0014  0.0005 -0.0002
                                            0.0000  0.3338  0.0002 -0.0001  0.0000
                                            0.4486  0.0000  0.0004  0.0001  0.5338
                                            0.0004  0.0002  0.0000 -0.1206  0.0000
                                            0.0002  0.0001  0.6219 -0.0005  0.0005
                                            0.0001 -0.0017 -0.0006 -0.0001 -0.0012
                                           -0.0003  0.0000  0.0017  0.0008  0.0001
                                           -0.0020 -0.0007 -0.0001  0.0009  0.0007
                                            0.0001 -0.0013 -0.0005 -0.0001 -0.0008
                                           -0.0003  0.0000  0.0000  0.0002  0.0001
                                            0.0000  0.0002 -0.0001  0.0001  0.0000
                                            0.0000
    44. (1.99900) LP ( 5)Zn   1           s(  0.03%)p 1.39(  0.03%)d99.99( 99.94%)
                                                  f 0.08(  0.00%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0159  0.0002
                                           -0.0004 -0.0002  0.0000  0.0000  0.0000
                                            0.0000  0.0000 -0.0164 -0.0036 -0.0015
                                            0.0001  0.0000  0.0000  0.0000 -0.0035
                                           -0.0006 -0.0006  0.0001  0.0000  0.0000
                                            0.0000  0.0070  0.0014  0.0011 -0.0001
                                            0.0000 -0.7899 -0.0007  0.0006 -0.0001
                                            0.2111  0.0002  0.0001  0.0000  0.4999
                                            0.0009 -0.0004  0.0000  0.2636  0.0005
                                           -0.0002  0.0000 -0.1070 -0.0003  0.0003
                                            0.0001 -0.0007 -0.0010  0.0000  0.0005
                                            0.0007  0.0000 -0.0007 -0.0002  0.0000
                                           -0.0019 -0.0008 -0.0001  0.0007  0.0006
                                            0.0000  0.0025  0.0019  0.0001  0.0015
                                            0.0007  0.0000 -0.0001  0.0000  0.0001
                                            0.0000  0.0000  0.0000  0.0000  0.0000
                                            0.0000
    45. (0.02774) LP*( 6)Zn   1           s(  2.60%)p36.68( 95.34%)d 0.63(  1.63%)
                                                  f 0.17(  0.43%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.1611 -0.0002
                                            0.0047  0.0040 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.9338  0.1200  0.0113
                                            0.0005  0.0002  0.0000  0.0000 -0.1209
                                            0.0673  0.0032 -0.0020  0.0001  0.0000
                                            0.0000 -0.2169 -0.0116 -0.0225  0.0003
                                           -0.0001 -0.0153  0.0407 -0.0597  0.0046
                                           -0.0011 -0.0070  0.0046  0.0002  0.0029
                                           -0.0580  0.0206 -0.0012  0.0019 -0.0682
                                            0.0056 -0.0025 -0.0065  0.0453 -0.0109
                                           -0.0021 -0.0166  0.0158 -0.0006  0.0199
                                           -0.0191  0.0011 -0.0063  0.0030  0.0002
                                           -0.0046  0.0032  0.0002  0.0041 -0.0048
                                            0.0001  0.0275 -0.0339  0.0022  0.0281
                                           -0.0150 -0.0005 -0.0005  0.0004  0.0019
                                            0.0003 -0.0029  0.0005 -0.0005  0.0021
                                           -0.0012
    46. (0.01166) LP*( 7)Zn   1           s(  1.15%)p84.92( 97.93%)d 0.55(  0.64%)
                                                  f 0.24(  0.28%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0866 -0.0566
                                            0.0015  0.0288  0.0012  0.0000  0.0000
                                            0.0000  0.0000  0.0505  0.0211  0.0206
                                           -0.0014  0.0001  0.0000  0.0000  0.9247
                                           -0.2105  0.0279 -0.0010  0.0000  0.0000
                                            0.0000 -0.2722 -0.0384 -0.0059  0.0016
                                           -0.0001 -0.0007  0.0088 -0.0169  0.0018
                                            0.0009  0.0241  0.0035 -0.0060  0.0056
                                           -0.0260  0.0282 -0.0009  0.0058 -0.0268
                                            0.0097 -0.0035  0.0018 -0.0547 -0.0015
                                           -0.0059 -0.0141  0.0123 -0.0002  0.0001
                                            0.0009 -0.0002  0.0305 -0.0110 -0.0008
                                            0.0054  0.0094 -0.0012  0.0123 -0.0169
                                            0.0007 -0.0112 -0.0083  0.0011 -0.0243
                                            0.0076  0.0006  0.0014  0.0012  0.0014
                                            0.0006  0.0004  0.0022 -0.0002 -0.0033
                                           -0.0006
    47. (0.00601) LP*( 8)Zn   1           s(  0.92%)p99.99( 95.39%)d 3.67(  3.37%)
                                                  f 0.35(  0.32%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000  0.0632  0.0718
                                            0.0027  0.0047 -0.0005  0.0000  0.0001
                                            0.0000  0.0000  0.2087  0.1919 -0.0399
                                           -0.0008  0.0002  0.0000  0.0000  0.2298
                                           -0.0631 -0.0322  0.0005  0.0000  0.0000
                                            0.0000  0.8967  0.0515 -0.0860 -0.0031
                                            0.0002 -0.0007  0.0117 -0.0155 -0.0040
                                            0.0021  0.0894  0.0080 -0.0004 -0.0074
                                           -0.1075 -0.0298 -0.0008  0.0014  0.0985
                                            0.0098  0.0017  0.0012 -0.0538 -0.0046
                                            0.0000 -0.0108 -0.0088  0.0020 -0.0127
                                           -0.0045  0.0019  0.0206 -0.0073 -0.0004
                                           -0.0040 -0.0051  0.0009 -0.0260  0.0009
                                            0.0023  0.0339 -0.0087 -0.0009 -0.0204
                                            0.0005  0.0017  0.0014 -0.0003 -0.0001
                                            0.0000  0.0001 -0.0010 -0.0002 -0.0002
                                           -0.0023
    48. (1.96825) LP ( 1) O   3           s( 56.85%)p 0.76( 42.99%)d 0.00(  0.15%)
                                                  f 0.00(  0.00%)
                                           -0.0003  0.7540  0.0019  0.0030  0.0001
                                            0.1817 -0.0151 -0.0013 -0.0013  0.6165
                                            0.0027  0.0028  0.0031 -0.1283  0.0093
                                           -0.0030 -0.0005 -0.0287  0.0073  0.0000
                                            0.0022 -0.0001 -0.0001  0.0175 -0.0006
                                            0.0002  0.0179  0.0019  0.0003  0.0045
                                            0.0035  0.0000  0.0017  0.0005 -0.0017
                                            0.0025 -0.0013  0.0003 -0.0038
    49. (1.80852) LP ( 2) O   3           s(  4.15%)p23.05( 95.59%)d 0.06(  0.26%)
                                                  f 0.00(  0.01%)
                                            0.0003  0.2036 -0.0035  0.0004  0.0001
                                           -0.7959 -0.0188  0.0070 -0.0002 -0.1291
                                            0.0075  0.0023  0.0012 -0.5525  0.0030
                                           -0.0016  0.0012  0.0269  0.0006 -0.0005
                                           -0.0115  0.0014  0.0000  0.0217 -0.0002
                                           -0.0001  0.0026 -0.0027  0.0004 -0.0342
                                            0.0064 -0.0001  0.0018  0.0009  0.0031
                                            0.0032  0.0044  0.0042  0.0043
    50. (1.62463) LP ( 1) N   4           s(  0.07%)p99.99( 99.86%)d 0.57(  0.04%)
                                                  f 0.33(  0.02%)
                                            0.0000  0.0268 -0.0008 -0.0014  0.0000
                                           -0.3570 -0.0060 -0.0026 -0.0016  0.3274
                                            0.0029  0.0016  0.0011  0.8740  0.0049
                                            0.0084  0.0005 -0.0016  0.0014 -0.0001
                                            0.0093 -0.0017  0.0003  0.0136 -0.0031
                                            0.0006 -0.0107  0.0019 -0.0001  0.0005
                                           -0.0004  0.0001 -0.0064  0.0084 -0.0063
                                           -0.0019  0.0082 -0.0012 -0.0035
    51. (1.96341) LP ( 1) O   7           s( 61.54%)p 0.62( 38.27%)d 0.00(  0.18%)
                                                  f 0.00(  0.00%)
                                           -0.0002  0.7845  0.0040  0.0030  0.0001
                                            0.0191  0.0049  0.0022  0.0012  0.4103
                                            0.0076  0.0005  0.0030  0.4621 -0.0183
                                            0.0043  0.0007  0.0081 -0.0042  0.0000
                                           -0.0052  0.0002 -0.0002 -0.0335  0.0006
                                           -0.0002 -0.0015  0.0035  0.0000 -0.0230
                                            0.0031  0.0000  0.0000  0.0008  0.0027
                                           -0.0030  0.0014 -0.0018 -0.0018
    52. (1.89879) LP ( 2) O   7           s(  1.31%)p75.24( 98.35%)d 0.26(  0.34%)
                                                  f 0.01(  0.01%)
                                            0.0000  0.1143 -0.0014 -0.0018  0.0003
                                            0.9758  0.0117 -0.0055 -0.0004 -0.1198
                                            0.0130 -0.0001  0.0017 -0.1283 -0.0089
                                            0.0028 -0.0006 -0.0174 -0.0038  0.0006
                                           -0.0522  0.0060  0.0001  0.0042  0.0017
                                           -0.0002 -0.0156 -0.0001  0.0001  0.0065
                                            0.0007 -0.0002 -0.0007  0.0019 -0.0014
                                            0.0031  0.0036 -0.0057  0.0051
    53. (0.00173) RY*( 1)Zn   1           s(  9.46%)p 8.46( 79.99%)d 1.02(  9.69%)
                                                  f 0.09(  0.85%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0381  0.2988
                                           -0.0602  0.0163  0.0000  0.0000 -0.0001
                                            0.0000  0.0000  0.1463 -0.5937 -0.0359
                                            0.0021 -0.0004  0.0000  0.0000 -0.1060
                                           -0.6342 -0.0547  0.0006 -0.0002  0.0000
                                            0.0000  0.0514 -0.0421  0.0625  0.0004
                                            0.0002  0.0005  0.0556  0.0500 -0.0048
                                            0.0006  0.2048 -0.0042 -0.0038  0.0000
                                            0.1607 -0.0455 -0.0074 -0.0030 -0.0455
                                           -0.0309  0.0043 -0.0023 -0.1346 -0.0079
                                            0.0128  0.0267 -0.0214  0.0008 -0.0069
                                            0.0199 -0.0022  0.0073  0.0242 -0.0036
                                           -0.0219 -0.0035  0.0017 -0.0557  0.0167
                                            0.0017  0.0394  0.0221 -0.0056  0.0157
                                            0.0071 -0.0019 -0.0019 -0.0023 -0.0024
                                           -0.0014  0.0025 -0.0029  0.0018  0.0016
                                           -0.0001
    54. (0.00118) RY*( 2)Zn   1           s(  5.72%)p11.14( 63.73%)d 5.00( 28.57%)
                                                  f 0.35(  1.97%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0152  0.2357
                                           -0.0308  0.0206  0.0027  0.0001 -0.0002
                                            0.0000  0.0000 -0.1263  0.6284 -0.0065
                                            0.0030  0.0000  0.0000  0.0000 -0.1224
                                           -0.4462 -0.0461 -0.0069  0.0001  0.0000
                                            0.0000 -0.0851  0.0538  0.0068 -0.0014
                                            0.0000 -0.0018 -0.0804 -0.0506 -0.0061
                                            0.0003  0.1578  0.0300  0.0022 -0.0006
                                           -0.0547  0.0036  0.0077 -0.0037 -0.4766
                                           -0.0727  0.0027 -0.0017  0.1232  0.0116
                                            0.0030  0.0076 -0.0059 -0.0001  0.0147
                                           -0.0086  0.0009 -0.0192  0.0103 -0.0007
                                           -0.0095 -0.0101  0.0022 -0.0294 -0.0026
                                            0.0020 -0.0366 -0.0126  0.0050  0.1272
                                            0.0038 -0.0090 -0.0018 -0.0010 -0.0015
                                            0.0002 -0.0023 -0.0014  0.0009  0.0052
                                            0.0025
    55. (0.00108) RY*( 3)Zn   1           s(  0.15%)p99.99( 91.56%)d45.84(  6.78%)
                                                  f10.18(  1.51%)g 0.02(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0054 -0.0149
                                           -0.0107  0.0333 -0.0013  0.0000  0.0001
                                            0.0000  0.0000 -0.0182  0.1527  0.0585
                                            0.0051 -0.0003  0.0000  0.0000 -0.0387
                                           -0.0385  0.0339 -0.0014  0.0000  0.0000
                                            0.0000  0.0573 -0.9368  0.0598  0.0039
                                           -0.0002  0.0004  0.1736  0.0136  0.0162
                                           -0.0008 -0.0885 -0.0190 -0.0032  0.0030
                                            0.1345  0.0231 -0.0111 -0.0006  0.0199
                                           -0.0070 -0.0121 -0.0009 -0.0978 -0.0103
                                            0.0021 -0.0039  0.0204 -0.0027  0.0559
                                           -0.0137 -0.0021  0.0251  0.0029 -0.0019
                                           -0.0281  0.0216 -0.0011  0.0316 -0.0027
                                           -0.0022  0.0842 -0.0328 -0.0012  0.0014
                                           -0.0144  0.0017 -0.0008  0.0015  0.0026
                                            0.0011 -0.0033  0.0016  0.0018  0.0004
                                           -0.0028
    56. (0.00033) RY*( 4)Zn   1           s( 15.46%)p 1.56( 24.05%)d 3.68( 56.89%)
                                                  f 0.23(  3.60%)g 0.00(  0.00%)
                                            0.0000  0.0000  0.0000 -0.0257  0.1397
                                            0.3590 -0.0744  0.0002 -0.0002 -0.0002
                                            0.0000  0.0000 -0.0208  0.3239  0.0658
                                            0.0029 -0.0001  0.0000  0.0000 -0.0895
                                           -0.2794 -0.0413  0.0031 -0.0001  0.0000
                                            0.0000 -0.1630  0.1278 -0.0092  0.0043
                                           -0.0002 -0.0017  0.2360 -0.0768 -0.0138
                                            0.0005  0.0221 -0.0474 -0.0129  0.0010
                                            0.0693  0.0192 -0.0015 -0.0004  0.6982
                                            0.0478 -0.0057 -0.0009 -0.0836 -0.0477
                                            0.0074  0.0140 -0.0085  0.0028 -0.0127
                                           -0.0104  0.0022 -0.0351  0.0360 -0.0015
                                            0.0566 -0.0018 -0.0026 -0.0237  0.0181
                                           -0.0023  0.0483 -0.0160 -0.0025 -0.1602
                                           -0.0172  0.0139 -0.0016 -0.0007 -0.0028
                                           -0.0017  0.0016 -0.0035 -0.0037 -0.0005
                                           -0.0013
    57. (0.00022) RY*( 5)Zn   1           s( 34.17%)p 0.16(  5.43%)d 1.60( 54.68%)
                                                  f 0.17(  5.71%)g 0.00(  0.01%)
                                            0.0000  0.0000  0.0000  0.0123  0.2718
                                            0.5150  0.0488  0.0002  0.0001  0.0003
                                            0.0000  0.0000  0.0186 -0.1633 -0.0026
                                            0.0007 -0.0001  0.0000  0.0000  0.0663
                                           -0.0677 -0.0529 -0.0105  0.0013  0.0000
                                            0.0000  0.0756 -0.0945 -0.0256 -0.0102
                                            0.0001  0.0004 -0.2026  0.0125  0.0036
                                           -0.0006 -0.4798 -0.0037  0.0190  0.0002
                                           -0.0751  0.0225  0.0136 -0.0006 -0.0269
                                           -0.0754 -0.0180  0.0009  0.5110 -0.0186
                                           -0.0213  0.0305  0.0025 -0.0037  0.0388
                                           -0.0169 -0.0003 -0.0858 -0.0023  0.0051
                                           -0.0752  0.0118  0.0025  0.1159  0.0021
                                           -0.0079 -0.1184  0.0291  0.0050  0.1115
                                           -0.0167 -0.0058 -0.0035  0.0020 -0.0011
                                            0.0026 -0.0031  0.0030  0.0032  0.0052
                                            0.0078
    58. (0.00006) RY*( 6)Zn   1           s( 18.66%)p 0.54( 10.08%)d 2.00( 37.32%)
                                                  f 1.81( 33.83%)g 0.01(  0.11%)
    59. (0.00003) RY*( 7)Zn   1           s( 39.68%)p 0.32( 12.62%)d 0.97( 38.66%)
                                                  f 0.23(  9.02%)g 0.00(  0.02%)
    60. (0.00004) RY*( 8)Zn   1           s( 25.38%)p 0.17(  4.38%)d 1.52( 38.48%)
                                                  f 1.25( 31.63%)g 0.01(  0.14%)
    61. (0.00000) RY*( 9)Zn   1           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
    62. (0.00000) RY*(10)Zn   1           s(100.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
    63. (0.00000) RY*(11)Zn   1           s(  4.20%)p22.15( 93.05%)d 0.24(  1.01%)
                                                  f 0.41(  1.73%)g 0.00(  0.00%)
    64. (0.00000) RY*(12)Zn   1           s(  0.06%)p99.99( 99.90%)d 0.34(  0.02%)
                                                  f 0.37(  0.02%)g 0.00(  0.00%)
    65. (0.00000) RY*(13)Zn   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
    66. (0.00000) RY*(14)Zn   1           s( 82.55%)p 0.03(  2.74%)d 0.08(  6.67%)
                                                  f 0.10(  8.04%)g 0.00(  0.00%)
    67. (0.00000) RY*(15)Zn   1           s( 99.97%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.02%)g 0.00(  0.00%)
    68. (0.00000) RY*(16)Zn   1           s(  1.12%)p86.55( 96.88%)d 0.94(  1.05%)
                                                  f 0.84(  0.94%)g 0.00(  0.00%)
    69. (0.00000) RY*(17)Zn   1           s(  0.02%)p99.99( 99.96%)d 0.78(  0.02%)
                                                  f 0.13(  0.00%)g 0.00(  0.00%)
    70. (0.00000) RY*(18)Zn   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
    71. (0.00001) RY*(19)Zn   1           s(  9.17%)p 0.51(  4.70%)d 9.26( 84.86%)
                                                  f 0.14(  1.27%)g 0.00(  0.00%)
    72. (0.00000) RY*(20)Zn   1           s(  1.34%)p 1.74(  2.32%)d59.68( 79.69%)
                                                  f12.47( 16.65%)g 0.00(  0.00%)
    73. (0.00000) RY*(21)Zn   1           s(  0.40%)p 0.48(  0.19%)d99.99( 98.78%)
                                                  f 1.55(  0.62%)g 0.00(  0.00%)
    74. (0.00001) RY*(22)Zn   1           s( 19.69%)p 0.72( 14.18%)d 3.17( 62.40%)
                                                  f 0.19(  3.73%)g 0.00(  0.00%)
    75. (0.00000) RY*(23)Zn   1           s(  1.82%)p 0.27(  0.49%)d52.60( 95.48%)
                                                  f 1.22(  2.22%)g 0.00(  0.00%)
    76. (0.00000) RY*(24)Zn   1           s(  0.13%)p 0.08(  0.01%)d99.99( 99.69%)
                                                  f 1.25(  0.16%)g 0.00(  0.00%)
    77. (0.00001) RY*(25)Zn   1           s( 14.65%)p 0.68(  9.96%)d 4.60( 67.45%)
                                                  f 0.54(  7.94%)g 0.00(  0.00%)
    78. (0.00000) RY*(26)Zn   1           s(  0.44%)p 1.67(  0.73%)d99.99( 96.06%)
                                                  f 6.30(  2.76%)g 0.00(  0.00%)
    79. (0.00000) RY*(27)Zn   1           s(  0.03%)p 1.06(  0.03%)d99.99( 99.72%)
                                                  f 8.95(  0.22%)
    80. (0.00000) RY*(28)Zn   1           s(  1.04%)p81.91( 85.30%)d10.83( 11.28%)
                                                  f 2.29(  2.38%)g 0.00(  0.00%)
    81. (0.00000) RY*(29)Zn   1           s(  3.58%)p 0.07(  0.25%)d26.77( 95.92%)
                                                  f 0.07(  0.24%)g 0.00(  0.00%)
    82. (0.00000) RY*(30)Zn   1           s(  0.16%)p 0.40(  0.06%)d99.99( 99.71%)
                                                  f 0.45(  0.07%)g 0.00(  0.00%)
    83. (0.00000) RY*(31)Zn   1           s(  0.03%)p99.99( 99.94%)d 0.72(  0.02%)
                                                  f 0.35(  0.01%)g 0.00(  0.00%)
    84. (0.00000) RY*(32)Zn   1           s(  0.85%)p 0.16(  0.13%)d99.99( 99.00%)
                                                  f 0.03(  0.02%)
    85. (0.00000) RY*(33)Zn   1           s(  0.08%)p 0.63(  0.05%)d99.99( 99.87%)
                                                  f 0.08(  0.01%)
    86. (0.00000) RY*(34)Zn   1           s(  1.62%)p 0.77(  1.25%)d 0.82(  1.34%)
                                                  f58.98( 95.79%)g 0.00(  0.00%)
    87. (0.00000) RY*(35)Zn   1           s(  0.21%)p 1.63(  0.33%)d 0.50(  0.10%)
                                                  f99.99( 99.36%)g 0.00(  0.00%)
    88. (0.00000) RY*(36)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)g 0.00(  0.00%)
    89. (0.00000) RY*(37)Zn   1           s(  0.11%)p 3.56(  0.38%)d 1.40(  0.15%)
                                                  f99.99( 99.36%)
    90. (0.00000) RY*(38)Zn   1           s(  0.00%)p 1.00(  0.10%)d 0.84(  0.09%)
                                                  f99.99( 99.81%)g 0.00(  0.00%)
    91. (0.00000) RY*(39)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00(100.00%)
    92. (0.00000) RY*(40)Zn   1           s(  1.45%)p 0.65(  0.95%)d 2.57(  3.73%)
                                                  f64.82( 93.88%)g 0.00(  0.00%)
    93. (0.00000) RY*(41)Zn   1           s(  0.09%)p 1.82(  0.15%)d 2.83(  0.24%)
                                                  f99.99( 99.52%)g 0.00(  0.00%)
    94. (0.00000) RY*(42)Zn   1           s(  0.01%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 1.00( 99.99%)
    95. (0.00000) RY*(43)Zn   1           s(  1.12%)p 0.20(  0.23%)d 2.19(  2.45%)
                                                  f85.90( 96.20%)g 0.00(  0.00%)
    96. (0.00000) RY*(44)Zn   1           s(  0.01%)p 4.25(  0.06%)d 5.08(  0.07%)
                                                  f99.99( 99.85%)
    97. (0.00000) RY*(45)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 1.00( 99.99%)g 0.00(  0.00%)
    98. (0.00000) RY*(46)Zn   1           s(  1.02%)p 0.23(  0.24%)d 5.00(  5.11%)
                                                  f91.68( 93.64%)
    99. (0.00000) RY*(47)Zn   1           s(  0.05%)p 2.23(  0.10%)d 1.01(  0.05%)
                                                  f99.99( 99.81%)
   100. (0.00000) RY*(48)Zn   1           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.01%)
                                                  f99.99( 99.98%)
   101. (0.00000) RY*(49)Zn   1           s(  0.00%)p 1.00(100.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)
   102. (0.00000) RY*(50)Zn   1           s(  0.28%)p 1.97(  0.55%)d 3.57(  1.00%)
                                                  f99.99( 98.17%)g 0.00(  0.00%)
   103. (0.00000) RY*(51)Zn   1           s(  0.01%)p 0.38(  0.00%)d 2.04(  0.02%)
                                                  f99.99( 99.96%)
   104. (0.00000) RY*(52)Zn   1           s(  3.19%)p 0.07(  0.22%)d 3.05(  9.72%)
                                                  f27.21( 86.87%)g 0.00(  0.00%)
   105. (0.00000) RY*(53)Zn   1           s(  0.18%)p 0.41(  0.08%)d 1.66(  0.30%)
                                                  f99.99( 99.44%)
   106. (0.00000) RY*(54)Zn   1           s(  0.00%)p 0.00(  0.00%)d 1.00(  0.03%)
                                                  f99.99( 99.97%)g 0.00(  0.00%)
   107. (0.00000) RY*(55)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.01%)g 1.00( 99.99%)
   108. (0.00000) RY*(56)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   109. (0.00000) RY*(57)Zn   1           s(  0.00%)p 0.00(  0.01%)d 0.00(  0.00%)
                                                  f 1.00(  0.01%)g99.99( 99.98%)
   110. (0.00000) RY*(58)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.01%)g 1.00( 99.98%)
   111. (0.00000) RY*(59)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00( 99.99%)
   112. (0.00000) RY*(60)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.00%)
                                                  f 0.00(  0.00%)g 1.00(100.00%)
   113. (0.00000) RY*(61)Zn   1           s(  0.00%)p 0.00(  0.00%)d 0.00(  0.01%)
                                                  f 0.00(  0.01%)g 1.00( 99.98%)
   114. (0.00000) RY*(62)Zn   1           s(  0.01%)p 0.00(  0.00%)d 1.00(  0.03%)
                                                  f 2.79(  0.07%)g99.99( 99.89%)
   115. (0.00000) RY*(63)Zn   1           s(  0.00%)p 0.00(  0.01%)d 1.00(  0.03%)
                                                  f 2.30(  0.07%)g99.99( 99.90%)
   116. (0.01286) RY*( 1) C   2           s( 10.36%)p 8.18( 84.82%)d 0.44(  4.53%)
                                                  f 0.03(  0.28%)
                                            0.0000  0.0255  0.3199 -0.0242  0.0063
                                            0.0267 -0.1121  0.0008  0.0209  0.0354
                                            0.8214 -0.0263 -0.0402 -0.0439 -0.3915
                                           -0.0262 -0.0180  0.1072  0.0119  0.0200
                                           -0.0534 -0.0123 -0.0101 -0.0581  0.0768
                                           -0.0167  0.1199  0.0295  0.0129  0.0715
                                            0.0099  0.0046 -0.0226 -0.0044  0.0052
                                           -0.0331  0.0188  0.0133  0.0251
   117. (0.00588) RY*( 2) C   2           s(  0.45%)p10.28(  4.60%)d99.99( 93.53%)
                                                  f 3.18(  1.42%)
                                            0.0000  0.0059  0.0360  0.0548  0.0122
                                           -0.0054  0.0966 -0.0010 -0.0172 -0.0275
                                           -0.1437 -0.0082 -0.0161 -0.0383 -0.0846
                                           -0.0616 -0.0472  0.7878  0.0478 -0.0111
                                           -0.3551 -0.0310 -0.0017 -0.2426  0.0438
                                           -0.0418 -0.2368 -0.1830  0.0219 -0.1529
                                           -0.0959 -0.0047  0.0091 -0.0033  0.0165
                                           -0.0489  0.0663  0.0666  0.0514
   118. (0.00493) RY*( 3) C   2           s(  2.14%)p15.26( 32.70%)d30.10( 64.53%)
                                                  f 0.29(  0.62%)
                                            0.0000  0.0123  0.1438  0.0193 -0.0156
                                           -0.0222 -0.5481 -0.0295 -0.0481 -0.0089
                                           -0.0217  0.0433 -0.0041  0.0369  0.0087
                                            0.1361  0.0224  0.2083  0.1808 -0.0108
                                            0.1551 -0.0585  0.0360  0.5909 -0.1729
                                            0.0243 -0.2163  0.0858 -0.0219 -0.3252
                                            0.0152 -0.0031 -0.0155  0.0092  0.0610
                                            0.0239  0.0347  0.0076  0.0192
   119. (0.00370) RY*( 4) C   2           s(  0.81%)p84.68( 68.36%)d37.85( 30.55%)
                                                  f 0.34(  0.28%)
                                            0.0000 -0.0056  0.0877 -0.0182 -0.0045
                                           -0.0230  0.6884 -0.0302  0.0197  0.0301
                                            0.3146  0.1172 -0.0486  0.0118  0.2972
                                            0.0369  0.0449 -0.0274  0.0940  0.0062
                                            0.0520  0.0295  0.0127  0.2613 -0.1360
                                            0.0325 -0.3971  0.0568  0.0068 -0.2075
                                            0.0165  0.0056 -0.0007  0.0114  0.0324
                                           -0.0169  0.0174 -0.0293  0.0123
   120. (0.00121) RY*( 5) C   2           s( 37.36%)p 0.40( 15.01%)d 1.25( 46.79%)
                                                  f 0.02(  0.83%)
                                            0.0000  0.0079  0.6112 -0.0062  0.0014
                                           -0.0138 -0.1739  0.0440  0.0516  0.0224
                                           -0.1546  0.1365 -0.1309 -0.0302  0.2252
                                           -0.0495  0.0284 -0.2076  0.0088  0.0011
                                           -0.1423 -0.2664  0.0184 -0.2525  0.1177
                                            0.0143 -0.3590  0.2594  0.0500  0.2036
                                           -0.1161  0.0424  0.0167 -0.0095  0.0055
                                           -0.0464  0.0652  0.0147  0.0364
   121. (0.00089) RY*( 6) C   2           s(  2.95%)p 4.50( 13.27%)d28.30( 83.37%)
                                                  f 0.14(  0.42%)
                                            0.0000  0.0051  0.1709  0.0081  0.0123
                                           -0.0125  0.0218  0.0154  0.0422  0.0190
                                           -0.1760  0.0569 -0.0695  0.0128 -0.2774
                                           -0.1041  0.0513 -0.2343  0.2886 -0.0113
                                           -0.2347  0.5022 -0.0268  0.0652  0.3232
                                            0.0082 -0.1420 -0.1311  0.0504 -0.1563
                                            0.4615 -0.0359  0.0117  0.0089 -0.0014
                                            0.0138  0.0308  0.0315  0.0430
   122. (0.00050) RY*( 7) C   2           s( 26.49%)p 0.40( 10.70%)d 2.31( 61.20%)
                                                  f 0.06(  1.61%)
                                            0.0000 -0.0082  0.4991 -0.0801 -0.0964
                                           -0.0224 -0.0183 -0.0214 -0.0354 -0.0081
                                           -0.0516 -0.0913 -0.0491 -0.0055  0.2667
                                           -0.1394  0.0207 -0.0041 -0.1720 -0.0460
                                            0.0634  0.2991 -0.0214 -0.1297 -0.3711
                                           -0.0285  0.3483 -0.3444 -0.0075 -0.2973
                                           -0.0513  0.0085 -0.0244  0.0094  0.0102
                                           -0.0418 -0.0674 -0.0883 -0.0344
   123. (0.00026) RY*( 8) C   2           s( 13.08%)p 4.76( 62.24%)d 1.84( 24.07%)
                                                  f 0.05(  0.60%)
                                            0.0000 -0.0047  0.3455 -0.0655 -0.0846
                                           -0.0171  0.3538 -0.1330  0.0430 -0.0018
                                           -0.3546  0.0011 -0.0759 -0.0041 -0.5643
                                            0.1579 -0.0498  0.0659 -0.0749 -0.0254
                                            0.2355 -0.1180  0.0012  0.2724 -0.0636
                                           -0.0037  0.0944 -0.0351 -0.0495  0.2131
                                           -0.1559  0.0136 -0.0255 -0.0060 -0.0697
                                           -0.0042  0.0153 -0.0013  0.0158
   124. (0.00020) RY*( 9) C   2           s(  8.48%)p 2.73( 23.14%)d 7.77( 65.92%)
                                                  f 0.29(  2.46%)
                                            0.0000  0.0098 -0.1553  0.2460 -0.0091
                                            0.0049 -0.1020 -0.0607  0.2137  0.0071
                                            0.0198  0.0813 -0.1655 -0.0034 -0.3224
                                           -0.1168  0.1399 -0.1514 -0.1046 -0.0255
                                            0.4153 -0.0202  0.0547 -0.3739 -0.1691
                                           -0.0250 -0.4136 -0.1686  0.0090 -0.2703
                                           -0.0792 -0.0293  0.0026  0.0022  0.0167
                                           -0.0419 -0.0990 -0.1111 -0.0214
   125. (0.00014) RY*(10) C   2           s(  3.20%)p 4.14( 13.22%)d25.84( 82.60%)
                                                  f 0.31(  0.98%)
                                            0.0000  0.0034  0.0273  0.1560  0.0829
                                            0.0050 -0.0510 -0.1767  0.2612  0.0019
                                            0.0419 -0.0272 -0.0128 -0.0010  0.1075
                                           -0.0065  0.1260  0.0203 -0.4113 -0.0353
                                           -0.1814 -0.3050  0.0535  0.2316 -0.0394
                                           -0.0333 -0.0848 -0.4086  0.0036  0.2422
                                            0.4856 -0.0367  0.0214  0.0346 -0.0102
                                           -0.0315 -0.0421 -0.0724 -0.0084
   126. (0.00007) RY*(11) C   2           s(  4.23%)p12.57( 53.15%)d 9.32( 39.38%)
                                                  f 0.77(  3.24%)
   127. (0.00008) RY*(12) C   2           s(  0.52%)p78.60( 40.54%)d99.99( 57.31%)
                                                  f 3.18(  1.64%)
   128. (0.00004) RY*(13) C   2           s( 15.74%)p 0.95( 15.01%)d 4.06( 63.88%)
                                                  f 0.34(  5.37%)
   129. (0.00003) RY*(14) C   2           s(  1.00%)p34.20( 34.09%)d50.23( 50.08%)
                                                  f14.88( 14.83%)
   130. (0.00000) RY*(15) C   2           s(  0.07%)p 3.23(  0.23%)d99.99( 99.67%)
                                                  f 0.37(  0.03%)
   131. (0.00001) RY*(16) C   2           s(  1.70%)p52.30( 88.74%)d 5.38(  9.12%)
                                                  f 0.26(  0.44%)
   132. (0.00001) RY*(17) C   2           s(  2.33%)p33.08( 77.07%)d 8.56( 19.94%)
                                                  f 0.29(  0.66%)
   133. (0.00000) RY*(18) C   2           s(  0.21%)p 3.57(  0.75%)d99.99( 99.00%)
                                                  f 0.18(  0.04%)
   134. (0.00000) RY*(19) C   2           s( 64.29%)p 0.06(  3.60%)d 0.46( 29.56%)
                                                  f 0.04(  2.56%)
   135. (0.00000) RY*(20) C   2           s(  0.45%)p36.40( 16.41%)d99.99( 82.99%)
                                                  f 0.34(  0.15%)
   136. (0.00000) RY*(21) C   2           s(  0.04%)p 2.23(  0.09%)d99.99( 99.84%)
                                                  f 0.64(  0.03%)
   137. (0.00001) RY*(22) C   2           s(  2.76%)p31.10( 85.88%)d 4.03( 11.12%)
                                                  f 0.09(  0.24%)
   138. (0.00000) RY*(23) C   2           s(  1.43%)p56.11( 80.35%)d12.65( 18.11%)
                                                  f 0.08(  0.11%)
   139. (0.00000) RY*(24) C   2           s(  0.08%)p13.08(  1.03%)d99.99( 98.69%)
                                                  f 2.53(  0.20%)
   140. (0.00000) RY*(25) C   2           s(  9.53%)p 6.20( 59.10%)d 2.85( 27.19%)
                                                  f 0.44(  4.18%)
   141. (0.00000) RY*(26) C   2           s( 87.44%)p 0.08(  7.42%)d 0.05(  4.26%)
                                                  f 0.01(  0.89%)
   142. (0.00000) RY*(27) C   2           s(  0.19%)p 0.72(  0.14%)d99.99( 99.66%)
                                                  f 0.04(  0.01%)
   143. (0.00000) RY*(28) C   2           s(  0.52%)p 5.02(  2.60%)d12.33(  6.38%)
                                                  f99.99( 90.50%)
   144. (0.00000) RY*(29) C   2           s(  0.12%)p 2.89(  0.35%)d18.89(  2.26%)
                                                  f99.99( 97.27%)
   145. (0.00000) RY*(30) C   2           s(  0.01%)p 1.00(  1.00%)d 1.69(  1.69%)
                                                  f97.59( 97.31%)
   146. (0.00000) RY*(31) C   2           s(  0.63%)p 3.35(  2.11%)d 9.22(  5.79%)
                                                  f99.99( 91.47%)
   147. (0.00000) RY*(32) C   2           s(  0.56%)p 1.76(  0.98%)d10.16(  5.67%)
                                                  f99.99( 92.79%)
   148. (0.00000) RY*(33) C   2           s(  0.55%)p 3.34(  1.84%)d17.15(  9.43%)
                                                  f99.99( 88.18%)
   149. (0.00000) RY*(34) C   2           s(  0.20%)p 2.43(  0.48%)d 5.31(  1.04%)
                                                  f99.99( 98.29%)
   150. (0.00383) RY*( 1) O   3           s(  0.96%)p99.80( 95.42%)d 3.73(  3.56%)
                                                  f 0.06(  0.06%)
                                            0.0000 -0.0144  0.0035  0.0964 -0.0065
                                            0.0173 -0.9205 -0.0631  0.0156 -0.0113
                                            0.0664  0.0436 -0.0004  0.0039 -0.3068
                                           -0.0334  0.0275 -0.1079 -0.0364 -0.0253
                                           -0.0412  0.0720  0.0080 -0.0125 -0.0263
                                           -0.0060  0.0459  0.0177  0.0116 -0.0848
                                            0.0666  0.0007  0.0064  0.0019 -0.0043
                                            0.0120 -0.0062 -0.0033 -0.0189
   151. (0.00154) RY*( 2) O   3           s( 14.72%)p 5.26( 77.43%)d 0.51(  7.55%)
                                                  f 0.02(  0.30%)
                                            0.0000  0.0120  0.3822 -0.0307 -0.0010
                                           -0.0085  0.0622  0.1042  0.0464  0.0084
                                           -0.7521 -0.1206  0.0085 -0.0039 -0.4207
                                            0.0045  0.0016  0.0922 -0.1378 -0.0018
                                            0.1498 -0.0323  0.0078 -0.1417  0.0009
                                           -0.0121 -0.0166  0.0420  0.0110 -0.0427
                                           -0.0054  0.0157 -0.0105 -0.0055  0.0230
                                           -0.0158 -0.0085 -0.0434  0.0113
   152. (0.00083) RY*( 3) O   3           s(  1.17%)p75.07( 87.83%)d 8.79( 10.29%)
                                                  f 0.60(  0.71%)
                                            0.0000 -0.0027  0.1031 -0.0321 -0.0056
                                           -0.0105 -0.3217  0.0672  0.0412 -0.0047
                                           -0.3627 -0.1657  0.0411  0.0224  0.7770
                                            0.0157 -0.0571 -0.0294 -0.1505 -0.0241
                                            0.0429  0.0037  0.0021  0.1496  0.0295
                                            0.0358 -0.1598 -0.0068  0.0017  0.0470
                                           -0.1562 -0.0144 -0.0086  0.0119 -0.0423
                                           -0.0453 -0.0250 -0.0053  0.0484
   153. (0.00043) RY*( 4) O   3           s(  0.61%)p15.03(  9.19%)d99.99( 89.70%)
                                                  f 0.81(  0.50%)
                                            0.0000 -0.0054  0.0775 -0.0093 -0.0011
                                           -0.0237 -0.0401 -0.1076  0.0620  0.0311
                                            0.2428  0.0358 -0.0193 -0.0016 -0.1058
                                           -0.0113 -0.0384  0.0586 -0.0820 -0.0112
                                            0.5887 -0.2071  0.0122 -0.0235  0.0691
                                            0.0093 -0.6279  0.2108  0.0009  0.2148
                                           -0.0826 -0.0076  0.0170  0.0278 -0.0068
                                           -0.0123 -0.0227  0.0539  0.0172
   154. (0.00024) RY*( 5) O   3           s(  5.69%)p 1.27(  7.20%)d14.78( 84.03%)
                                                  f 0.54(  3.08%)
                                            0.0000 -0.0102  0.2378 -0.0145 -0.0051
                                           -0.0274  0.0551 -0.0384  0.0408 -0.0136
                                            0.0131  0.0628 -0.1062  0.0056  0.1384
                                           -0.1692  0.0414 -0.6914  0.2339  0.0062
                                            0.2450 -0.1689  0.0024 -0.2396  0.2292
                                            0.0021  0.1519  0.0230 -0.0340 -0.2757
                                            0.0832 -0.0361 -0.0075  0.0028 -0.0712
                                            0.0926 -0.0487  0.0126 -0.1205
   155. (0.00019) RY*( 6) O   3           s(  0.07%)p99.99( 21.04%)d99.99( 76.10%)
                                                  f41.18(  2.80%)
                                            0.0000  0.0136 -0.0148 -0.0031  0.0163
                                           -0.0025 -0.0671 -0.1016  0.0006 -0.0330
                                            0.0307 -0.2049 -0.2037  0.0095  0.0334
                                            0.3268  0.0457  0.1678  0.0548  0.0101
                                            0.5241 -0.1115 -0.0015  0.2025 -0.0187
                                           -0.0399  0.5775 -0.1010 -0.0330  0.2317
                                            0.0294 -0.0160  0.0635  0.0103 -0.0264
                                            0.0848 -0.0294  0.0079 -0.1225
   156. (0.00014) RY*( 7) O   3           s( 63.05%)p 0.40( 24.93%)d 0.18( 11.20%)
                                                  f 0.01(  0.82%)
                                            0.0000 -0.0007  0.7820  0.1373  0.0119
                                            0.0119  0.0058  0.1999  0.0146  0.0023
                                            0.4045 -0.1468 -0.1169  0.0040  0.0436
                                            0.0904 -0.0007  0.1881 -0.0793 -0.0081
                                           -0.2070  0.0200  0.0060  0.0699  0.0545
                                            0.0035  0.0532  0.0943 -0.0311 -0.0687
                                           -0.0352 -0.0223 -0.0310  0.0177 -0.0146
                                           -0.0238  0.0099  0.0724 -0.0277
   157. (0.00006) RY*( 8) O   3           s(  5.78%)p 1.30(  7.50%)d14.45( 83.47%)
                                                  f 0.56(  3.26%)
   158. (0.00006) RY*( 9) O   3           s( 12.62%)p 5.09( 64.21%)d 1.54( 19.42%)
                                                  f 0.30(  3.75%)
   159. (0.00005) RY*(10) O   3           s(  8.10%)p 6.05( 48.99%)d 4.64( 37.62%)
                                                  f 0.65(  5.29%)
   160. (0.00001) RY*(11) O   3           s(  0.86%)p21.18( 18.18%)d93.77( 80.48%)
                                                  f 0.56(  0.48%)
   161. (0.00001) RY*(12) O   3           s(  0.08%)p99.99( 76.30%)d91.17(  7.20%)
                                                  f99.99( 16.41%)
   162. (0.00000) RY*(13) O   3           s(  0.20%)p99.99( 95.40%)d22.13(  4.33%)
                                                  f 0.42(  0.08%)
   163. (0.00001) RY*(14) O   3           s(  0.32%)p42.25( 13.48%)d99.99( 85.84%)
                                                  f 1.15(  0.37%)
   164. (0.00000) RY*(15) O   3           s(  0.01%)p 1.00(  0.36%)d99.99( 99.63%)
                                                  f 0.03(  0.01%)
   165. (0.00001) RY*(16) O   3           s( 70.78%)p 0.17( 11.79%)d 0.15( 10.58%)
                                                  f 0.10(  6.85%)
   166. (0.00001) RY*(17) O   3           s(  0.60%)p 3.50(  2.11%)d99.99( 97.28%)
                                                  f 0.00(  0.00%)
   167. (0.00000) RY*(18) O   3           s(  0.01%)p 1.00(  0.32%)d99.99( 99.61%)
                                                  f 0.18(  0.06%)
   168. (0.00000) RY*(19) O   3           s( 99.77%)p 0.00(  0.08%)d 0.00(  0.15%)
                                                  f 0.00(  0.00%)
   169. (0.00000) RY*(20) O   3           s(  0.94%)p10.54(  9.89%)d94.81( 88.95%)
                                                  f 0.24(  0.23%)
   170. (0.00000) RY*(21) O   3           s(  0.03%)p25.45(  0.65%)d99.99( 99.28%)
                                                  f 1.71(  0.04%)
   171. (0.00001) RY*(22) O   3           s(  0.34%)p99.99( 90.13%)d19.71(  6.73%)
                                                  f 8.19(  2.80%)
   172. (0.00001) RY*(23) O   3           s(  1.28%)p 3.91(  5.00%)d72.97( 93.41%)
                                                  f 0.24(  0.31%)
   173. (0.00000) RY*(24) O   3           s(  0.03%)p25.92(  0.85%)d99.99( 99.06%)
                                                  f 1.97(  0.06%)
   174. (0.00000) RY*(25) O   3           s(  0.26%)p99.99( 97.86%)d 4.24(  1.09%)
                                                  f 3.05(  0.79%)
   175. (0.00000) RY*(26) O   3           s(  0.24%)p29.89(  7.21%)d99.99( 92.33%)
                                                  f 0.90(  0.22%)
   176. (0.00000) RY*(27) O   3           s(  0.02%)p36.71(  0.89%)d99.99( 99.01%)
                                                  f 3.05(  0.07%)
   177. (0.00000) RY*(28) O   3           s(  0.02%)p41.18(  0.80%)d54.69(  1.06%)
                                                  f99.99( 98.13%)
   178. (0.00000) RY*(29) O   3           s(  3.21%)p 0.09(  0.28%)d 0.08(  0.26%)
                                                  f30.00( 96.25%)
   179. (0.00000) RY*(30) O   3           s(  0.22%)p 4.24(  0.92%)d 3.30(  0.71%)
                                                  f99.99( 98.15%)
   180. (0.00000) RY*(31) O   3           s(  0.00%)p 1.00(  2.22%)d 2.27(  5.04%)
                                                  f41.73( 92.74%)
   181. (0.00000) RY*(32) O   3           s(  0.05%)p86.57(  4.60%)d15.17(  0.81%)
                                                  f99.99( 94.55%)
   182. (0.00000) RY*(33) O   3           s(  7.70%)p 1.29(  9.90%)d 0.15(  1.12%)
                                                  f10.55( 81.27%)
   183. (0.00000) RY*(34) O   3           s(  0.37%)p21.61(  8.04%)d 5.52(  2.06%)
                                                  f99.99( 89.53%)
   184. (0.00331) RY*( 1) N   4           s(  0.14%)p99.99( 92.52%)d52.44(  7.18%)
                                                  f 1.18(  0.16%)
                                            0.0000 -0.0111  0.0352 -0.0016 -0.0026
                                            0.0045 -0.6111  0.0068  0.0301 -0.0069
                                            0.4704  0.0095  0.0055 -0.0044  0.5735
                                            0.0021 -0.0209  0.1382 -0.0059  0.0124
                                            0.0501  0.0181  0.0149 -0.1333  0.0328
                                            0.0066 -0.1269  0.1085 -0.0045  0.0430
                                            0.0172  0.0240 -0.0037  0.0086  0.0103
                                            0.0070  0.0182 -0.0130 -0.0295
   185. (0.00235) RY*( 2) N   4           s( 10.52%)p 7.43( 78.14%)d 1.07( 11.27%)
                                                  f 0.01(  0.07%)
                                            0.0000 -0.0195  0.3220  0.0331  0.0018
                                            0.0036 -0.0760  0.0390  0.0204 -0.0099
                                            0.5845 -0.0674  0.0331  0.0063 -0.6526
                                            0.0063  0.0152  0.0848  0.0478  0.0287
                                            0.0607  0.0185  0.0028  0.0091  0.1214
                                            0.0096 -0.0583  0.2218  0.0282 -0.1709
                                            0.0201 -0.0221  0.0015 -0.0100 -0.0118
                                            0.0140 -0.0130  0.0060  0.0066
   186. (0.00090) RY*( 3) N   4           s( 26.73%)p 0.77( 20.66%)d 1.91( 51.17%)
                                                  f 0.05(  1.44%)
                                            0.0000 -0.0101  0.5168 -0.0081 -0.0059
                                            0.0210  0.3098 -0.1061  0.0740  0.0005
                                            0.0777 -0.0669  0.0382  0.0100  0.2657
                                            0.1025  0.0163  0.0060 -0.0133  0.0353
                                            0.5166 -0.2133  0.0285 -0.1397  0.0357
                                           -0.0021  0.4045 -0.1084  0.0174  0.0157
                                           -0.0112 -0.0164 -0.0130  0.0422  0.0669
                                            0.0195  0.0231  0.0838 -0.0019
   187. (0.00060) RY*( 4) N   4           s( 15.22%)p 4.08( 62.07%)d 1.47( 22.43%)
                                                  f 0.02(  0.28%)
                                            0.0000 -0.0018  0.3891  0.0235 -0.0161
                                           -0.0184 -0.5085  0.0020  0.0825 -0.0072
                                           -0.5313  0.0432 -0.0448 -0.0025 -0.2427
                                            0.0874  0.0477  0.2962 -0.2462 -0.0115
                                            0.0331 -0.0512  0.0162 -0.2152 -0.0874
                                           -0.0172 -0.0527 -0.1041  0.0047 -0.0476
                                           -0.0411 -0.0021  0.0174  0.0273  0.0015
                                            0.0276  0.0025  0.0015 -0.0316
   188. (0.00038) RY*( 5) N   4           s(  3.48%)p 3.25( 11.31%)d23.88( 83.18%)
                                                  f 0.58(  2.02%)
                                            0.0000 -0.0055  0.1863 -0.0059 -0.0083
                                           -0.0005 -0.1053  0.0751 -0.0502 -0.0119
                                           -0.1007 -0.0563 -0.0090 -0.0036  0.1206
                                           -0.2564  0.0074 -0.0153  0.1413  0.0124
                                            0.1710  0.2439 -0.0133  0.5240 -0.0475
                                            0.0380 -0.0866 -0.2268  0.0024 -0.4765
                                            0.3971 -0.0268 -0.0398 -0.0314 -0.0018
                                           -0.0193 -0.0206  0.1272 -0.0251
   189. (0.00023) RY*( 6) N   4           s( 14.76%)p 1.11( 16.32%)d 4.53( 66.86%)
                                                  f 0.14(  2.06%)
                                            0.0000  0.0007  0.3725 -0.0931  0.0116
                                           -0.0057  0.2361 -0.1533  0.1779  0.0132
                                           -0.0280 -0.0131  0.1493 -0.0093  0.1237
                                           -0.1116  0.0319 -0.2046  0.1623  0.1138
                                           -0.1818 -0.0521 -0.0105 -0.2055 -0.0232
                                            0.0114 -0.7014 -0.0836 -0.0515  0.0171
                                           -0.0740 -0.0365 -0.0018  0.0347  0.0095
                                            0.0509 -0.0612  0.0559 -0.0992
   190. (0.00015) RY*( 7) N   4           s(  2.17%)p 3.91(  8.50%)d39.19( 85.23%)
                                                  f 1.88(  4.09%)
                                            0.0000  0.0055  0.1462 -0.0156 -0.0102
                                           -0.0175  0.1303 -0.0883 -0.1608 -0.0185
                                            0.0626  0.0186 -0.1304 -0.0072  0.0787
                                            0.0775  0.0160  0.6040  0.2672 -0.0049
                                           -0.1979 -0.2591 -0.0286  0.4038 -0.1662
                                            0.0570 -0.0720 -0.0972  0.0281  0.0974
                                           -0.2958  0.0509 -0.0755 -0.0438 -0.0212
                                           -0.0707  0.0085 -0.1521  0.0680
   191. (0.00010) RY*( 8) N   4           s(  5.60%)p 3.80( 21.28%)d12.47( 69.78%)
                                                  f 0.60(  3.34%)
                                            0.0000  0.0155  0.2204  0.0842  0.0067
                                            0.0109 -0.2140 -0.1679 -0.0985  0.0013
                                            0.0159  0.0783 -0.0077 -0.0025  0.0274
                                            0.3309 -0.1112 -0.5163  0.0251  0.0435
                                           -0.3938 -0.2656  0.0216  0.2500 -0.2250
                                           -0.0476  0.2279  0.0859  0.0257 -0.1287
                                           -0.0647 -0.0808 -0.1031  0.0546  0.0362
                                            0.0382  0.0204  0.0901 -0.0920
   192. (0.00007) RY*( 9) N   4           s(  2.80%)p 4.74( 13.26%)d29.04( 81.18%)
                                                  f 0.99(  2.76%)
   193. (0.00004) RY*(10) N   4           s( 18.52%)p 1.29( 23.87%)d 3.03( 56.09%)
                                                  f 0.08(  1.53%)
   194. (0.00004) RY*(11) N   4           s(  5.12%)p 9.54( 48.89%)d 6.63( 33.95%)
                                                  f 2.35( 12.03%)
   195. (0.00000) RY*(12) N   4           s(  0.15%)p99.99( 96.26%)d24.12(  3.51%)
                                                  f 0.56(  0.08%)
   196. (0.00001) RY*(13) N   4           s( 76.68%)p 0.05(  4.02%)d 0.25( 19.19%)
                                                  f 0.00(  0.11%)
   197. (0.00001) RY*(14) N   4           s(  1.27%)p 6.73(  8.54%)d70.93( 90.10%)
                                                  f 0.07(  0.09%)
   198. (0.00000) RY*(15) N   4           s(  0.42%)p 1.27(  0.53%)d99.99( 98.98%)
                                                  f 0.14(  0.06%)
   199. (0.00001) RY*(16) N   4           s(  2.20%)p40.67( 89.68%)d 3.54(  7.80%)
                                                  f 0.14(  0.31%)
   200. (0.00001) RY*(17) N   4           s(  0.95%)p97.86( 92.84%)d 6.54(  6.21%)
                                                  f 0.01(  0.01%)
   201. (0.00000) RY*(18) N   4           s(  0.21%)p 9.69(  2.08%)d99.99( 97.68%)
                                                  f 0.14(  0.03%)
   202. (0.00001) RY*(19) N   4           s(  2.20%)p40.13( 88.15%)d 4.38(  9.62%)
                                                  f 0.01(  0.03%)
   203. (0.00001) RY*(20) N   4           s(  1.38%)p10.57( 14.63%)d60.66( 83.93%)
                                                  f 0.04(  0.05%)
   204. (0.00000) RY*(21) N   4           s(  0.02%)p33.50(  0.76%)d99.99( 99.19%)
                                                  f 0.88(  0.02%)
   205. (0.00000) RY*(22) N   4           s( 99.89%)p 0.00(  0.04%)d 0.00(  0.06%)
                                                  f 0.00(  0.01%)
   206. (0.00001) RY*(23) N   4           s(  2.38%)p 8.69( 20.67%)d32.29( 76.79%)
                                                  f 0.07(  0.16%)
   207. (0.00000) RY*(24) N   4           s(  0.10%)p 6.97(  0.66%)d99.99( 99.23%)
                                                  f 0.13(  0.01%)
   208. (0.00001) RY*(25) N   4           s(  3.82%)p16.97( 64.91%)d 8.13( 31.09%)
                                                  f 0.05(  0.17%)
   209. (0.00000) RY*(26) N   4           s(  0.27%)p37.95( 10.19%)d99.99( 89.52%)
                                                  f 0.06(  0.02%)
   210. (0.00000) RY*(27) N   4           s(  0.21%)p 4.28(  0.89%)d99.99( 98.86%)
                                                  f 0.19(  0.04%)
   211. (0.00000) RY*(28) N   4           s(  0.75%)p 2.67(  2.01%)d 1.93(  1.45%)
                                                  f99.99( 95.79%)
   212. (0.00000) RY*(29) N   4           s(  0.01%)p 1.00(  0.87%)d 2.20(  1.91%)
                                                  f99.99( 97.22%)
   213. (0.00000) RY*(30) N   4           s(  0.05%)p 3.23(  0.16%)d30.01(  1.49%)
                                                  f99.99( 98.30%)
   214. (0.00000) RY*(31) N   4           s(  1.17%)p 2.56(  3.00%)d 3.14(  3.68%)
                                                  f78.78( 92.15%)
   215. (0.00000) RY*(32) N   4           s(  0.23%)p 4.31(  0.97%)d 6.76(  1.53%)
                                                  f99.99( 97.27%)
   216. (0.00001) RY*(33) N   4           s(  0.54%)p 1.82(  0.98%)d13.88(  7.43%)
                                                  f99.99( 91.06%)
   217. (0.00000) RY*(34) N   4           s(  0.23%)p 2.58(  0.60%)d 8.55(  1.99%)
                                                  f99.99( 97.17%)
   218. (0.00573) RY*( 1) C   5           s(  1.23%)p76.61( 94.39%)d 3.39(  4.18%)
                                                  f 0.16(  0.20%)
                                            0.0000  0.0073  0.1073 -0.0186  0.0203
                                            0.0092 -0.5502  0.0270  0.0557  0.0312
                                           -0.7956 -0.0019  0.0138 -0.0062 -0.0164
                                            0.0530  0.0038 -0.0685  0.1002  0.0207
                                            0.0296 -0.0005  0.0041 -0.0335  0.1335
                                            0.0094  0.0127  0.0364 -0.0108 -0.0714
                                           -0.0031 -0.0042 -0.0177 -0.0188  0.0049
                                            0.0181  0.0139  0.0052  0.0269
   219. (0.00182) RY*( 2) C   5           s(  3.05%)p23.88( 72.91%)d 7.83( 23.90%)
                                                  f 0.05(  0.14%)
                                            0.0000 -0.0175  0.1734 -0.0061  0.0110
                                           -0.0425 -0.5570  0.1237  0.0352  0.0098
                                            0.4123 -0.0079 -0.0118 -0.0231 -0.4687
                                            0.0949 -0.0321  0.0209 -0.0664 -0.0252
                                            0.2370 -0.0924  0.0294  0.0568 -0.0430
                                           -0.0224  0.3209 -0.2361 -0.0122  0.0198
                                            0.0527 -0.0169  0.0147  0.0080  0.0093
                                           -0.0076  0.0001 -0.0186  0.0248
   220. (0.00155) RY*( 3) C   5           s( 26.34%)p 0.80( 21.03%)d 1.91( 50.42%)
                                                  f 0.08(  2.22%)
                                            0.0000 -0.0066  0.5120  0.0239  0.0250
                                           -0.0010  0.0257 -0.2073 -0.0388 -0.0064
                                            0.0835  0.0905 -0.0539 -0.0370  0.2570
                                            0.2643 -0.0991 -0.4050 -0.0667 -0.0063
                                           -0.2274 -0.1872  0.0010  0.2398 -0.0290
                                           -0.0303  0.2638  0.1356  0.0187 -0.1678
                                           -0.2657 -0.0509 -0.0168 -0.1391  0.0242
                                           -0.0324  0.0002  0.0080 -0.0287
   221. (0.00112) RY*( 4) C   5           s(  1.30%)p29.87( 38.72%)d45.79( 59.36%)
                                                  f 0.48(  0.63%)
                                            0.0000  0.0186  0.1109  0.0169 -0.0062
                                            0.0047  0.4371  0.1829  0.0978  0.0012
                                           -0.2089 -0.1598  0.0671 -0.0048 -0.2286
                                            0.1143 -0.1187 -0.2390  0.2710 -0.0182
                                            0.5786 -0.2297  0.0326  0.1688  0.0022
                                            0.0080  0.0486  0.0014  0.0421  0.1878
                                           -0.0768 -0.0154  0.0164  0.0588  0.0273
                                           -0.0048  0.0282 -0.0287  0.0129
   222. (0.00087) RY*( 5) C   5           s( 38.39%)p 0.76( 29.09%)d 0.82( 31.65%)
                                                  f 0.02(  0.87%)
                                            0.0000  0.0014  0.6163 -0.0354 -0.0528
                                           -0.0106  0.1772  0.0702  0.1002  0.0028
                                           -0.0785  0.0748 -0.0243 -0.0138 -0.4560
                                           -0.1519  0.0300  0.2489 -0.2150 -0.0092
                                           -0.2042  0.0506 -0.0186 -0.0400  0.0776
                                            0.0393 -0.3308  0.1756 -0.0898  0.0766
                                           -0.0110  0.0115  0.0165  0.0399  0.0248
                                           -0.0188  0.0527 -0.0098 -0.0546
   223. (0.00049) RY*( 6) C   5           s(  8.58%)p 5.46( 46.85%)d 5.08( 43.58%)
                                                  f 0.12(  1.00%)
                                            0.0000 -0.0117  0.2843 -0.0675 -0.0165
                                           -0.0303 -0.2867  0.1245  0.0416  0.0127
                                            0.2333 -0.1820 -0.0524  0.0097  0.5233
                                           -0.0610 -0.0010  0.1963  0.0420  0.0325
                                            0.4149  0.0162 -0.0480 -0.0551  0.0205
                                            0.0123 -0.3433  0.2198  0.0854  0.1125
                                           -0.1697 -0.0349  0.0383  0.0419  0.0016
                                           -0.0103  0.0448 -0.0616  0.0288
   224. (0.00022) RY*( 7) C   5           s(  0.88%)p22.35( 19.57%)d86.13( 75.41%)
                                                  f 4.73(  4.14%)
                                            0.0000  0.0051  0.0627  0.0244  0.0648
                                           -0.0031  0.0158  0.1958 -0.1358 -0.0054
                                           -0.1153  0.1720 -0.0634 -0.0103  0.0942
                                           -0.1157  0.2634 -0.0065 -0.1426  0.1920
                                           -0.0822  0.0689  0.0311 -0.1153 -0.2649
                                           -0.0162  0.3473  0.0443  0.1045  0.6577
                                           -0.1851 -0.0182 -0.0249  0.0551 -0.0261
                                            0.0541 -0.0037  0.1002  0.1552
   225. (0.00019) RY*( 8) C   5           s(  2.59%)p 9.01( 23.32%)d27.26( 70.55%)
                                                  f 1.37(  3.54%)
                                            0.0000  0.0037  0.1345  0.0565 -0.0677
                                           -0.0178  0.1823  0.0294 -0.2473  0.0040
                                           -0.1201 -0.0840 -0.1663 -0.0041  0.0638
                                           -0.0163 -0.2901  0.0649 -0.3367 -0.0544
                                            0.2729  0.3948 -0.0968 -0.3640  0.0956
                                           -0.0016  0.3555 -0.0809 -0.0007 -0.2538
                                           -0.0365 -0.0710 -0.0007  0.1102 -0.0679
                                            0.0769  0.0556 -0.0730 -0.0654
   226. (0.00013) RY*( 9) C   5           s(  0.45%)p36.66( 16.63%)d99.99( 82.02%)
                                                  f 1.97(  0.89%)
                                            0.0000 -0.0095  0.0292 -0.0225  0.0556
                                           -0.0059 -0.0626  0.1711 -0.1616  0.0006
                                            0.0363 -0.1184  0.1574 -0.0156 -0.1066
                                           -0.0577  0.2279 -0.4177  0.0095 -0.0298
                                            0.0614  0.6288  0.0050  0.2748 -0.3069
                                            0.0101 -0.2066  0.0652 -0.0888 -0.1407
                                           -0.0106 -0.0319 -0.0249 -0.0261  0.0204
                                            0.0439 -0.0681  0.0252 -0.0049
   227. (0.00007) RY*(10) C   5           s(  6.85%)p 3.22( 22.07%)d 7.92( 54.21%)
                                                  f 2.46( 16.87%)
   228. (0.00007) RY*(11) C   5           s(  6.90%)p 4.20( 28.96%)d 9.21( 63.53%)
                                                  f 0.09(  0.61%)
   229. (0.00005) RY*(12) C   5           s(  2.81%)p13.27( 37.26%)d20.24( 56.84%)
                                                  f 1.10(  3.08%)
   230. (0.00002) RY*(13) C   5           s(  4.56%)p15.38( 70.06%)d 3.77( 17.18%)
                                                  f 1.80(  8.20%)
   231. (0.00003) RY*(14) C   5           s(  9.41%)p 6.03( 56.77%)d 2.87( 27.04%)
                                                  f 0.72(  6.78%)
   232. (0.00000) RY*(15) C   5           s(  1.30%)p 3.08(  4.00%)d72.89( 94.65%)
                                                  f 0.04(  0.05%)
   233. (0.00000) RY*(16) C   5           s(  1.04%)p78.75( 81.71%)d15.56( 16.14%)
                                                  f 1.07(  1.11%)
   234. (0.00000) RY*(17) C   5           s( 88.98%)p 0.04(  3.90%)d 0.08(  6.76%)
                                                  f 0.00(  0.36%)
   235. (0.00000) RY*(18) C   5           s(  0.24%)p 4.82(  1.16%)d99.99( 97.83%)
                                                  f 3.20(  0.77%)
   236. (0.00000) RY*(19) C   5           s(  5.57%)p 8.99( 50.08%)d 7.68( 42.79%)
                                                  f 0.28(  1.57%)
   237. (0.00000) RY*(20) C   5           s(  0.46%)p12.66(  5.81%)d99.99( 92.39%)
                                                  f 2.92(  1.34%)
   238. (0.00000) RY*(21) C   5           s(  0.15%)p10.49(  1.58%)d99.99( 98.23%)
                                                  f 0.23(  0.04%)
   239. (0.00001) RY*(22) C   5           s(  3.08%)p18.15( 55.85%)d12.78( 39.34%)
                                                  f 0.56(  1.73%)
   240. (0.00001) RY*(23) C   5           s( 77.50%)p 0.05(  3.85%)d 0.24( 18.49%)
                                                  f 0.00(  0.16%)
   241. (0.00000) RY*(24) C   5           s(  1.13%)p 8.10(  9.13%)d79.36( 89.46%)
                                                  f 0.25(  0.28%)
   242. (0.00000) RY*(25) C   5           s(  1.94%)p35.35( 68.65%)d15.00( 29.14%)
                                                  f 0.14(  0.27%)
   243. (0.00000) RY*(26) C   5           s(  1.95%)p 7.37( 14.42%)d41.18( 80.51%)
                                                  f 1.59(  3.12%)
   244. (0.00000) RY*(27) C   5           s(  0.05%)p17.49(  0.81%)d99.99( 99.02%)
                                                  f 2.56(  0.12%)
   245. (0.00000) RY*(28) C   5           s(  0.09%)p34.44(  2.97%)d14.85(  1.28%)
                                                  f99.99( 95.67%)
   246. (0.00000) RY*(29) C   5           s(  0.12%)p 5.42(  0.66%)d33.06(  4.00%)
                                                  f99.99( 95.22%)
   247. (0.00000) RY*(30) C   5           s(  0.78%)p 4.78(  3.73%)d 7.14(  5.57%)
                                                  f99.99( 89.93%)
   248. (0.00000) RY*(31) C   5           s(  0.13%)p 8.01(  1.05%)d19.22(  2.51%)
                                                  f99.99( 96.31%)
   249. (0.00000) RY*(32) C   5           s(  0.10%)p28.17(  2.89%)d32.16(  3.29%)
                                                  f99.99( 93.72%)
   250. (0.00000) RY*(33) C   5           s(  0.79%)p 6.06(  4.79%)d 4.81(  3.80%)
                                                  f99.99( 90.62%)
   251. (0.00000) RY*(34) C   5           s(  1.21%)p 4.84(  5.88%)d11.89( 14.44%)
                                                  f64.61( 78.46%)
   252. (0.01328) RY*( 1) C   6           s( 10.34%)p 8.25( 85.36%)d 0.39(  4.04%)
                                                  f 0.02(  0.26%)
                                            0.0000  0.0237  0.3198 -0.0234 -0.0045
                                            0.0224  0.2042  0.0068 -0.0020  0.0275
                                            0.6503 -0.0527 -0.0398  0.0304  0.6184
                                           -0.0008 -0.0050 -0.1127  0.0050  0.0042
                                           -0.0858 -0.0480  0.0006 -0.0458 -0.0562
                                           -0.0053  0.0283 -0.0049  0.0082  0.1053
                                           -0.0207  0.0167 -0.0107 -0.0016 -0.0304
                                            0.0246 -0.0064  0.0283  0.0086
   253. (0.00536) RY*( 2) C   6           s(  3.79%)p13.20( 50.05%)d11.87( 45.04%)
                                                  f 0.29(  1.12%)
                                            0.0000  0.0285  0.1919  0.0106 -0.0140
                                           -0.0232 -0.6834 -0.0141 -0.0466 -0.0080
                                            0.0728 -0.0154  0.0107 -0.0006  0.1546
                                           -0.0202  0.0250  0.2512 -0.0401 -0.0253
                                            0.3234  0.0753  0.0045 -0.2013 -0.0242
                                            0.0124  0.4042  0.1190 -0.0062 -0.2334
                                           -0.0384 -0.0007  0.0271 -0.0333  0.0444
                                           -0.0552 -0.0546  0.0196 -0.0303
   254. (0.00417) RY*( 3) C   6           s(  1.37%)p20.59( 28.26%)d50.65( 69.53%)
                                                  f 0.61(  0.84%)
                                            0.0000 -0.0058  0.1150 -0.0083  0.0201
                                           -0.0128  0.4661 -0.0244  0.0007  0.0257
                                           -0.1759 -0.0528 -0.0163 -0.0043  0.0642
                                            0.1509 -0.0552  0.3427  0.1688 -0.0390
                                            0.6771 -0.0836  0.0137 -0.0249 -0.1270
                                            0.0033  0.1231 -0.1469  0.0055  0.1606
                                           -0.0510  0.0175 -0.0409 -0.0269  0.0105
                                           -0.0103 -0.0740  0.0021 -0.0175
   255. (0.00310) RY*( 4) C   6           s(  2.20%)p12.64( 27.81%)d31.47( 69.24%)
                                                  f 0.34(  0.75%)
                                            0.0000 -0.0067  0.1464  0.0081 -0.0215
                                           -0.0082  0.4221  0.0172 -0.0395 -0.0060
                                            0.1378  0.1771 -0.0959  0.0349 -0.1686
                                           -0.0871 -0.0348  0.3382 -0.2191  0.0078
                                           -0.0868  0.1998 -0.0240 -0.0545  0.1551
                                           -0.0143  0.0260  0.3263 -0.0095 -0.5885
                                            0.0265 -0.0207  0.0701  0.0150  0.0327
                                           -0.0199 -0.0177 -0.0134  0.0190
   256. (0.00113) RY*( 5) C   6           s( 38.40%)p 0.65( 25.04%)d 0.94( 36.27%)
                                                  f 0.01(  0.28%)
                                            0.0000  0.0075  0.6177 -0.0455 -0.0195
                                           -0.0129 -0.1245  0.0062  0.0728  0.0314
                                           -0.4168  0.0740 -0.1462  0.0186  0.1425
                                            0.0463 -0.0712 -0.0579 -0.0442 -0.0305
                                           -0.0223 -0.1223 -0.0182  0.0395 -0.2269
                                           -0.0251 -0.4663  0.2528 -0.0043 -0.0284
                                            0.0692  0.0078 -0.0116 -0.0093  0.0179
                                            0.0045 -0.0054 -0.0074  0.0464
   257. (0.00087) RY*( 6) C   6           s(  3.24%)p 6.98( 22.62%)d22.58( 73.18%)
                                                  f 0.30(  0.96%)
                                            0.0000  0.0070  0.1757  0.0038  0.0383
                                            0.0015 -0.1866 -0.0739  0.0162 -0.0074
                                            0.2858  0.0566 -0.1453  0.0314 -0.2786
                                            0.0096 -0.0300  0.3888 -0.2931  0.0266
                                            0.0300  0.2404 -0.0603  0.3141  0.1334
                                           -0.0159 -0.2546 -0.1381 -0.0031  0.4045
                                           -0.2540  0.0543 -0.0459 -0.0107 -0.0283
                                            0.0456 -0.0503  0.0439  0.0046
   258. (0.00078) RY*( 7) C   6           s( 14.59%)p 0.75( 10.97%)d 4.94( 72.06%)
                                                  f 0.16(  2.38%)
                                            0.0000 -0.0111  0.3724  0.0506 -0.0670
                                           -0.0183  0.1018 -0.2058  0.0157  0.0023
                                           -0.1890 -0.0544 -0.0001  0.0051 -0.0338
                                           -0.0685  0.1089 -0.3895 -0.0683  0.0068
                                            0.1001  0.1759  0.0428  0.3632  0.4482
                                           -0.0043  0.4207  0.0308 -0.0294  0.0836
                                            0.0372  0.0371  0.0560  0.0415 -0.0424
                                            0.0286  0.1182 -0.0469  0.0117
   259. (0.00038) RY*( 8) C   6           s(  1.87%)p24.03( 44.95%)d28.13( 52.62%)
                                                  f 0.30(  0.56%)
                                            0.0000 -0.0013  0.1324 -0.0257 -0.0224
                                            0.0038 -0.0431 -0.0648 -0.0273 -0.0001
                                            0.4065 -0.0246  0.1475  0.0108 -0.5008
                                           -0.0632  0.0116 -0.1256  0.3986 -0.0146
                                            0.1714 -0.2186  0.0221  0.1600 -0.1874
                                           -0.0368 -0.0071  0.4073  0.0444  0.0724
                                            0.1949 -0.0210  0.0108 -0.0148  0.0489
                                           -0.0193  0.0228  0.0357  0.0266
   260. (0.00024) RY*( 9) C   6           s( 21.62%)p 0.60( 12.97%)d 3.00( 64.93%)
                                                  f 0.02(  0.47%)
                                            0.0000 -0.0059  0.4384 -0.1146 -0.1041
                                           -0.0162 -0.0073  0.0737 -0.1329 -0.0081
                                            0.0365 -0.0848  0.1087  0.0034 -0.2794
                                            0.0884 -0.0058  0.0850  0.3463  0.0255
                                           -0.2389  0.0270  0.0071 -0.3375  0.1679
                                            0.0433 -0.0162 -0.5478 -0.0466 -0.1131
                                            0.0652  0.0032  0.0071  0.0511 -0.0298
                                            0.0124  0.0142  0.0114 -0.0267
   261. (0.00022) RY*(10) C   6           s(  0.59%)p61.31( 36.14%)d99.99( 62.26%)
                                                  f 1.72(  1.01%)
                                            0.0000 -0.0014 -0.0351  0.0669  0.0137
                                            0.0061 -0.0530  0.2364 -0.0575  0.0067
                                            0.1817 -0.1706 -0.0822 -0.0044 -0.1393
                                            0.3651 -0.2788 -0.3618 -0.3711 -0.0442
                                            0.3570  0.0972  0.0226 -0.1106  0.1177
                                            0.0036 -0.1987 -0.1094  0.0090 -0.1316
                                            0.3459 -0.0027 -0.0046  0.0097 -0.0202
                                            0.0321 -0.0807 -0.0454  0.0021
   262. (0.00009) RY*(11) C   6           s(  3.14%)p 4.26( 13.39%)d26.08( 81.88%)
                                                  f 0.51(  1.60%)
   263. (0.00007) RY*(12) C   6           s( 17.22%)p 0.74( 12.73%)d 3.74( 64.43%)
                                                  f 0.33(  5.62%)
   264. (0.00004) RY*(13) C   6           s(  3.91%)p 9.05( 35.34%)d15.15( 59.17%)
                                                  f 0.41(  1.58%)
   265. (0.00003) RY*(14) C   6           s( 14.63%)p 1.88( 27.45%)d 3.46( 50.57%)
                                                  f 0.50(  7.35%)
   266. (0.00003) RY*(15) C   6           s(  5.45%)p 7.43( 40.45%)d 7.62( 41.48%)
                                                  f 2.32( 12.62%)
   267. (0.00001) RY*(16) C   6           s(  1.22%)p69.14( 84.49%)d11.12( 13.59%)
                                                  f 0.57(  0.70%)
   268. (0.00001) RY*(17) C   6           s(  0.87%)p99.58( 86.21%)d14.85( 12.86%)
                                                  f 0.08(  0.07%)
   269. (0.00000) RY*(18) C   6           s(  0.31%)p 0.62(  0.19%)d99.99( 99.43%)
                                                  f 0.23(  0.07%)
   270. (0.00000) RY*(19) C   6           s( 49.41%)p 0.21( 10.39%)d 0.76( 37.70%)
                                                  f 0.05(  2.51%)
   271. (0.00001) RY*(20) C   6           s(  1.92%)p40.62( 78.11%)d10.16( 19.54%)
                                                  f 0.22(  0.43%)
   272. (0.00000) RY*(21) C   6           s(  0.06%)p 1.62(  0.09%)d99.99( 99.82%)
                                                  f 0.60(  0.03%)
   273. (0.00000) RY*(22) C   6           s(  1.20%)p69.43( 83.12%)d12.96( 15.51%)
                                                  f 0.14(  0.17%)
   274. (0.00001) RY*(23) C   6           s(  4.32%)p16.77( 72.46%)d 4.76( 20.56%)
                                                  f 0.62(  2.66%)
   275. (0.00000) RY*(24) C   6           s(  0.10%)p 1.91(  0.18%)d99.99( 99.65%)
                                                  f 0.74(  0.07%)
   276. (0.00000) RY*(25) C   6           s( 94.82%)p 0.02(  1.97%)d 0.03(  2.39%)
                                                  f 0.01(  0.82%)
   277. (0.00000) RY*(26) C   6           s(  0.63%)p 0.89(  0.56%)d99.99( 98.68%)
                                                  f 0.21(  0.13%)
   278. (0.00000) RY*(27) C   6           s(  0.45%)p 0.41(  0.18%)d99.99( 99.31%)
                                                  f 0.11(  0.05%)
   279. (0.00000) RY*(28) C   6           s(  0.40%)p 2.95(  1.19%)d15.27(  6.16%)
                                                  f99.99( 92.25%)
   280. (0.00000) RY*(29) C   6           s(  0.01%)p 1.00(  0.31%)d 6.71(  2.10%)
                                                  f99.99( 97.58%)
   281. (0.00000) RY*(30) C   6           s(  0.07%)p 4.73(  0.35%)d27.28(  2.03%)
                                                  f99.99( 97.55%)
   282. (0.00000) RY*(31) C   6           s(  0.24%)p 2.03(  0.50%)d 5.63(  1.37%)
                                                  f99.99( 97.89%)
   283. (0.00000) RY*(32) C   6           s(  0.58%)p 7.33(  4.24%)d26.30( 15.21%)
                                                  f99.99( 79.97%)
   284. (0.00000) RY*(33) C   6           s(  0.40%)p 1.98(  0.79%)d 3.23(  1.30%)
                                                  f99.99( 97.51%)
   285. (0.00000) RY*(34) C   6           s(  0.57%)p 2.89(  1.65%)d 9.93(  5.66%)
                                                  f99.99( 92.12%)
   286. (0.00323) RY*( 1) O   7           s(  0.31%)p99.99( 95.90%)d12.11(  3.75%)
                                                  f 0.13(  0.04%)
                                            0.0000  0.0059  0.0212  0.0509 -0.0052
                                            0.0148 -0.9091 -0.0920  0.0329  0.0126
                                            0.1837 -0.0034 -0.0115 -0.0016  0.2912
                                            0.0612 -0.0139  0.0471 -0.1070 -0.0199
                                            0.0597 -0.1010 -0.0154  0.0709  0.0166
                                            0.0059 -0.0277 -0.0413 -0.0111 -0.0288
                                            0.0252  0.0050 -0.0012  0.0072 -0.0140
                                            0.0022  0.0094 -0.0013 -0.0079
   287. (0.00133) RY*( 2) O   7           s(  5.65%)p14.63( 82.67%)d 2.03( 11.46%)
                                                  f 0.04(  0.22%)
                                            0.0000 -0.0053  0.2316 -0.0530 -0.0045
                                           -0.0120 -0.2855 -0.0814  0.0059 -0.0137
                                           -0.1090 -0.1573 -0.0251 -0.0084 -0.8359
                                           -0.0279  0.0355  0.1948  0.0305  0.0021
                                           -0.1757 -0.0100 -0.0066 -0.0147 -0.0256
                                           -0.0087 -0.0612 -0.1077 -0.0152  0.0614
                                           -0.1544 -0.0240 -0.0104 -0.0007 -0.0294
                                            0.0193 -0.0104  0.0228  0.0153
   288. (0.00080) RY*( 3) O   7           s( 14.02%)p 5.32( 74.64%)d 0.78( 10.95%)
                                                  f 0.03(  0.39%)
                                            0.0000  0.0179  0.3724  0.0335 -0.0066
                                            0.0120 -0.0809  0.0025  0.0004  0.0103
                                           -0.8078 -0.0642 -0.0507 -0.0055  0.2593
                                           -0.1141 -0.0121  0.0313  0.0343 -0.0067
                                           -0.0951  0.0286  0.0042  0.1639 -0.0749
                                            0.0081  0.2418 -0.0565  0.0182  0.0067
                                            0.0436  0.0309  0.0251  0.0004  0.0109
                                            0.0033  0.0009  0.0123  0.0545
   289. (0.00041) RY*( 4) O   7           s( 52.21%)p 0.50( 25.89%)d 0.42( 21.81%)
                                                  f 0.00(  0.09%)
                                            0.0000 -0.0116  0.7213 -0.0402  0.0046
                                            0.0030  0.2010 -0.1501 -0.0099  0.0295
                                            0.3745  0.1066 -0.0265 -0.0086  0.1223
                                            0.1647  0.0227  0.2719 -0.0116  0.0166
                                            0.0418  0.0248  0.0076  0.2891 -0.1374
                                            0.0053 -0.0870 -0.0524  0.0129 -0.1652
                                            0.0320 -0.0075  0.0208 -0.0052  0.0101
                                           -0.0118 -0.0069  0.0031 -0.0134
   290. (0.00017) RY*( 5) O   7           s(  8.09%)p 2.15( 17.38%)d 9.06( 73.29%)
                                                  f 0.15(  1.23%)
                                            0.0000  0.0039  0.0625  0.2775  0.0013
                                           -0.0175  0.0458 -0.0545  0.0167 -0.0370
                                            0.2508 -0.1135 -0.0849 -0.0143  0.0769
                                           -0.2310 -0.1559  0.2363 -0.1445  0.0178
                                           -0.4260  0.0234  0.0142 -0.3846  0.0677
                                            0.0253  0.5549 -0.0755 -0.0039 -0.0672
                                            0.0491  0.0024 -0.0013  0.0413  0.0334
                                           -0.0831  0.0443 -0.0136 -0.0209
   291. (0.00015) RY*( 6) O   7           s( 10.51%)p 3.61( 37.95%)d 4.63( 48.68%)
                                                  f 0.27(  2.86%)
                                            0.0000  0.0069  0.2566 -0.1970  0.0209
                                           -0.0071 -0.0279 -0.2990  0.0490  0.0040
                                            0.1940  0.0034  0.0145  0.0137 -0.0559
                                           -0.4954  0.0148 -0.5821  0.0949 -0.0027
                                            0.0930  0.0282  0.0226  0.0730  0.1953
                                           -0.0084  0.1810  0.0492  0.0137  0.2145
                                            0.0538  0.0328 -0.0212 -0.0413 -0.0511
                                            0.0976  0.0378 -0.0198  0.1119
   292. (0.00013) RY*( 7) O   7           s(  2.47%)p 3.17(  7.82%)d33.69( 83.22%)
                                                  f 2.63(  6.49%)
                                            0.0000 -0.0045  0.1355 -0.0789  0.0103
                                            0.0440  0.0216  0.1116  0.0295 -0.0202
                                           -0.0589 -0.0366  0.1544 -0.0025 -0.0563
                                           -0.0598  0.1634  0.2813 -0.1324 -0.0430
                                            0.6509 -0.1701 -0.0158 -0.3344  0.3291
                                           -0.0304  0.2002 -0.0752  0.0053 -0.0362
                                            0.1103  0.0208  0.0296 -0.0739  0.0152
                                            0.0789 -0.1953  0.1058  0.0527
   293. (0.00011) RY*( 8) O   7           s(  9.37%)p 3.60( 33.76%)d 5.83( 54.65%)
                                                  f 0.24(  2.22%)
                                            0.0000 -0.0025  0.3022  0.0408  0.0266
                                           -0.0067 -0.0182  0.4169 -0.0224 -0.0172
                                            0.0165 -0.1189 -0.1419  0.0099  0.1365
                                           -0.2877 -0.1628  0.0260 -0.0794  0.0189
                                           -0.0393 -0.0359  0.0170 -0.3602 -0.0201
                                            0.0462 -0.5227  0.1264 -0.0010  0.3372
                                           -0.0150  0.0253  0.0151  0.0726  0.0517
                                           -0.0145  0.1159 -0.0128 -0.0161
   294. (0.00007) RY*( 9) O   7           s(  5.37%)p 5.10( 27.39%)d11.51( 61.86%)
                                                  f 1.00(  5.38%)
   295. (0.00005) RY*(10) O   7           s(  2.79%)p23.94( 66.78%)d10.40( 29.00%)
                                                  f 0.51(  1.44%)
   296. (0.00002) RY*(11) O   7           s(  9.55%)p 2.77( 26.45%)d 5.75( 54.98%)
                                                  f 0.94(  9.02%)
   297. (0.00003) RY*(12) O   7           s( 18.93%)p 2.62( 49.65%)d 1.47( 27.81%)
                                                  f 0.19(  3.61%)
   298. (0.00002) RY*(13) O   7           s(  6.65%)p 1.81( 12.05%)d11.79( 78.38%)
                                                  f 0.44(  2.92%)
   299. (0.00001) RY*(14) O   7           s( 14.57%)p 1.18( 17.22%)d 4.30( 62.72%)
                                                  f 0.38(  5.49%)
   300. (0.00000) RY*(15) O   7           s(  0.30%)p 1.14(  0.34%)d99.99( 99.28%)
                                                  f 0.26(  0.08%)
   301. (0.00000) RY*(16) O   7           s( 99.51%)p 0.00(  0.22%)d 0.00(  0.24%)
                                                  f 0.00(  0.03%)
   302. (0.00000) RY*(17) O   7           s( 16.13%)p 1.80( 28.99%)d 3.39( 54.72%)
                                                  f 0.01(  0.15%)
   303. (0.00000) RY*(18) O   7           s(  0.03%)p13.37(  0.43%)d99.99( 99.50%)
                                                  f 1.28(  0.04%)
   304. (0.00000) RY*(19) O   7           s(  0.04%)p99.99( 80.57%)d99.99( 19.24%)
                                                  f 3.86(  0.15%)
   305. (0.00000) RY*(20) O   7           s(  0.99%)p26.36( 26.02%)d73.91( 72.96%)
                                                  f 0.03(  0.03%)
   306. (0.00000) RY*(21) O   7           s(  0.03%)p33.54(  1.03%)d99.99( 98.84%)
                                                  f 3.21(  0.10%)
   307. (0.00000) RY*(22) O   7           s(  7.99%)p 9.38( 74.99%)d 1.76( 14.08%)
                                                  f 0.37(  2.94%)
   308. (0.00000) RY*(23) O   7           s(  0.40%)p19.63(  7.95%)d99.99( 89.01%)
                                                  f 6.52(  2.64%)
   309. (0.00000) RY*(24) O   7           s(  0.00%)p 1.00(  1.38%)d71.63( 98.52%)
                                                  f 0.07(  0.10%)
   310. (0.00001) RY*(25) O   7           s(  4.92%)p15.84( 77.97%)d 3.04( 14.97%)
                                                  f 0.43(  2.14%)
   311. (0.00000) RY*(26) O   7           s(  0.74%)p10.23(  7.62%)d99.99( 91.58%)
                                                  f 0.08(  0.06%)
   312. (0.00000) RY*(27) O   7           s(  0.03%)p 9.40(  0.27%)d99.99( 99.68%)
                                                  f 0.53(  0.02%)
   313. (0.00000) RY*(28) O   7           s(  0.48%)p 1.57(  0.76%)d 2.69(  1.30%)
                                                  f99.99( 97.46%)
   314. (0.00000) RY*(29) O   7           s(  0.27%)p 3.27(  0.88%)d11.95(  3.23%)
                                                  f99.99( 95.61%)
   315. (0.00000) RY*(30) O   7           s(  0.21%)p 4.08(  0.85%)d 5.24(  1.09%)
                                                  f99.99( 97.86%)
   316. (0.00000) RY*(31) O   7           s(  4.16%)p 1.68(  6.97%)d 1.44(  6.00%)
                                                  f19.93( 82.87%)
   317. (0.00000) RY*(32) O   7           s(  0.86%)p 3.61(  3.10%)d 8.79(  7.53%)
                                                  f99.99( 88.51%)
   318. (0.00000) RY*(33) O   7           s(  0.03%)p38.49(  1.18%)d66.73(  2.04%)
                                                  f99.99( 96.75%)
   319. (0.00000) RY*(34) O   7           s(  2.43%)p 1.76(  4.27%)d 0.94(  2.28%)
                                                  f37.39( 91.02%)
   320. (0.00262) RY*( 1) N   8           s( 10.55%)p 7.55( 79.68%)d 0.90(  9.54%)
                                                  f 0.02(  0.23%)
                                            0.0000 -0.0142  0.3214  0.0441 -0.0023
                                            0.0010 -0.1690  0.0149  0.0501 -0.0119
                                            0.7327 -0.0584  0.0203 -0.0121  0.4718
                                           -0.0402  0.0153  0.1619 -0.1294 -0.0117
                                            0.0598 -0.0694 -0.0223  0.0976 -0.0955
                                           -0.0133  0.1005  0.0871  0.0521 -0.0325
                                           -0.0561 -0.0066 -0.0064  0.0111  0.0067
                                           -0.0058  0.0373 -0.0177  0.0177
   321. (0.00223) RY*( 2) N   8           s(  1.14%)p76.29( 86.83%)d10.40( 11.84%)
                                                  f 0.17(  0.19%)
                                            0.0000 -0.0028  0.1045 -0.0213  0.0001
                                           -0.0042 -0.0584 -0.0355  0.0152 -0.0004
                                            0.4363  0.0013  0.0007  0.0100 -0.8173
                                           -0.0694  0.0091  0.1586 -0.0100  0.0122
                                           -0.2093  0.0927 -0.0257  0.1104  0.0124
                                            0.0105  0.0776 -0.0120  0.0079  0.1418
                                           -0.0064  0.0330  0.0152 -0.0128  0.0088
                                           -0.0164 -0.0222 -0.0164  0.0203
   322. (0.00076) RY*( 3) N   8           s( 58.14%)p 0.34( 20.05%)d 0.35( 20.16%)
                                                  f 0.03(  1.65%)
                                            0.0000 -0.0008  0.7612 -0.0412 -0.0147
                                            0.0079 -0.2381 -0.0440  0.2216  0.0023
                                           -0.2938 -0.0396 -0.0097 -0.0080 -0.0516
                                           -0.0452 -0.0016 -0.2937  0.1626  0.0080
                                           -0.0542  0.0685  0.0434  0.2348 -0.0293
                                            0.0367  0.0143 -0.1097  0.0370 -0.0845
                                            0.0257 -0.0252  0.0206  0.0857  0.0305
                                           -0.0216 -0.0335 -0.0317 -0.0720
   323. (0.00055) RY*( 4) N   8           s(  1.30%)p22.93( 29.71%)d52.76( 68.37%)
                                                  f 0.48(  0.63%)
                                            0.0000 -0.0113  0.1080  0.0334 -0.0074
                                            0.0059  0.5142 -0.0745 -0.0380 -0.0186
                                            0.0848 -0.0579 -0.0216 -0.0076  0.0530
                                            0.0994 -0.0396 -0.1693  0.0822  0.0193
                                           -0.5094  0.0359 -0.0134 -0.2067 -0.0375
                                           -0.0391  0.3938  0.0921  0.0292 -0.4116
                                            0.0847 -0.0164  0.0256 -0.0450 -0.0039
                                           -0.0135 -0.0519  0.0256 -0.0067
   324. (0.00034) RY*( 5) N   8           s(  2.19%)p 5.02( 11.01%)d39.25( 86.05%)
                                                  f 0.34(  0.75%)
                                            0.0000  0.0158  0.1429  0.0352  0.0055
                                           -0.0264 -0.2718 -0.0264 -0.0910 -0.0124
                                           -0.0421  0.0795 -0.0360 -0.0166 -0.1075
                                           -0.0713  0.0100  0.0197  0.0060 -0.0046
                                            0.3755  0.1690  0.0497 -0.6703  0.0993
                                           -0.0492  0.4570  0.0084  0.0499 -0.0413
                                           -0.1126 -0.0249  0.0184  0.0045 -0.0074
                                            0.0264  0.0001  0.0329  0.0726
   325. (0.00028) RY*( 6) N   8           s(  0.99%)p 9.60(  9.55%)d88.21( 87.74%)
                                                  f 1.73(  1.72%)
                                            0.0000 -0.0026  0.0988 -0.0015  0.0129
                                           -0.0265 -0.2052  0.0253  0.0026 -0.0168
                                           -0.2174 -0.0161  0.0579  0.0062 -0.0237
                                           -0.0122  0.0099  0.7422  0.1785  0.0837
                                           -0.1343 -0.2313 -0.0226 -0.0555  0.0302
                                           -0.0096 -0.0804  0.0893  0.0179 -0.3997
                                            0.1921 -0.0073 -0.0305 -0.0843  0.0164
                                            0.0399  0.0404 -0.0700 -0.0281
   326. (0.00017) RY*( 7) N   8           s(  7.98%)p 4.13( 32.98%)d 7.11( 56.73%)
                                                  f 0.29(  2.31%)
                                            0.0000  0.0117  0.2532 -0.1186  0.0384
                                            0.0090  0.4700 -0.0955  0.2294  0.0019
                                            0.1032  0.0644  0.1366  0.0041 -0.0533
                                           -0.0342  0.0980  0.0750  0.1579  0.0669
                                            0.1975  0.0398  0.1148 -0.3756 -0.0421
                                           -0.0009 -0.5131  0.2033  0.1142  0.1023
                                           -0.0658 -0.0570 -0.0089  0.0683  0.0108
                                            0.0361  0.0292 -0.1246 -0.0244
   327. (0.00012) RY*( 8) N   8           s(  0.48%)p68.04( 32.75%)d99.99( 65.54%)
                                                  f 2.54(  1.22%)
                                            0.0000  0.0237 -0.0354  0.0406  0.0367
                                            0.0054 -0.4339  0.1543  0.0796 -0.0079
                                            0.0388  0.0087  0.0244  0.0070  0.0355
                                            0.3203 -0.0541 -0.2167  0.0699  0.0018
                                           -0.4923 -0.1679  0.0381 -0.3492  0.0610
                                           -0.0452 -0.2349  0.3047 -0.0199  0.2016
                                           -0.1216  0.0043  0.0081 -0.0573 -0.0035
                                            0.0090  0.0441  0.0688 -0.0460
   328. (0.00008) RY*( 9) N   8           s( 15.59%)p 0.90( 14.06%)d 3.78( 58.91%)
                                                  f 0.73( 11.44%)
   329. (0.00004) RY*(10) N   8           s(  6.21%)p 2.01( 12.48%)d 9.50( 59.00%)
                                                  f 3.59( 22.31%)
   330. (0.00001) RY*(11) N   8           s(  5.81%)p12.28( 71.35%)d 3.06( 17.79%)
                                                  f 0.87(  5.06%)
   331. (0.00001) RY*(12) N   8           s(  2.87%)p27.15( 77.82%)d 6.18( 17.71%)
                                                  f 0.56(  1.61%)
   332. (0.00000) RY*(13) N   8           s(  0.74%)p99.99( 94.29%)d 5.27(  3.91%)
                                                  f 1.41(  1.05%)
   333. (0.00001) RY*(14) N   8           s( 52.14%)p 0.03(  1.42%)d 0.89( 46.41%)
                                                  f 0.00(  0.03%)
   334. (0.00000) RY*(15) N   8           s(  0.06%)p26.65(  1.65%)d99.99( 98.02%)
                                                  f 4.45(  0.27%)
   335. (0.00000) RY*(16) N   8           s( 97.26%)p 0.02(  2.04%)d 0.01(  0.59%)
                                                  f 0.00(  0.11%)
   336. (0.00001) RY*(17) N   8           s(  8.20%)p 0.39(  3.22%)d10.81( 88.57%)
                                                  f 0.00(  0.01%)
   337. (0.00000) RY*(18) N   8           s(  0.17%)p13.13(  2.19%)d99.99( 97.31%)
                                                  f 2.00(  0.33%)
   338. (0.00001) RY*(19) N   8           s(  0.27%)p99.99( 96.45%)d11.13(  3.02%)
                                                  f 0.98(  0.27%)
   339. (0.00000) RY*(20) N   8           s(  6.01%)p 0.70(  4.22%)d14.93( 89.70%)
                                                  f 0.01(  0.07%)
   340. (0.00000) RY*(21) N   8           s(  1.24%)p 0.48(  0.59%)d78.85( 97.99%)
                                                  f 0.14(  0.18%)
   341. (0.00000) RY*(22) N   8           s(  1.44%)p64.83( 93.25%)d 3.21(  4.62%)
                                                  f 0.48(  0.69%)
   342. (0.00001) RY*(23) N   8           s( 11.63%)p 0.26(  3.05%)d 7.25( 84.31%)
                                                  f 0.09(  1.00%)
   343. (0.00000) RY*(24) N   8           s(  0.88%)p 4.95(  4.34%)d99.99( 94.74%)
                                                  f 0.06(  0.05%)
   344. (0.00000) RY*(25) N   8           s(  0.26%)p99.99( 93.81%)d18.21(  4.69%)
                                                  f 4.81(  1.24%)
   345. (0.00000) RY*(26) N   8           s(  2.17%)p 3.80(  8.26%)d41.05( 89.20%)
                                                  f 0.17(  0.37%)
   346. (0.00000) RY*(27) N   8           s(  0.39%)p 0.91(  0.35%)d99.99( 99.24%)
                                                  f 0.05(  0.02%)
   347. (0.00000) RY*(28) N   8           s(  0.92%)p 2.53(  2.32%)d 6.50(  5.95%)
                                                  f99.17( 90.81%)
   348. (0.00000) RY*(29) N   8           s(  0.98%)p 0.59(  0.58%)d 4.81(  4.72%)
                                                  f95.48( 93.72%)
   349. (0.00000) RY*(30) N   8           s(  0.10%)p 1.00(  0.10%)d 4.53(  0.44%)
                                                  f99.99( 99.37%)
   350. (0.00000) RY*(31) N   8           s(  0.17%)p22.02(  3.82%)d50.10(  8.69%)
                                                  f99.99( 87.32%)
   351. (0.00000) RY*(32) N   8           s(  0.20%)p13.92(  2.77%)d 4.19(  0.83%)
                                                  f99.99( 96.20%)
   352. (0.00000) RY*(33) N   8           s(  0.09%)p 9.93(  0.89%)d95.86(  8.60%)
                                                  f99.99( 90.42%)
   353. (0.00000) RY*(34) N   8           s(  1.61%)p 1.56(  2.51%)d 5.33(  8.58%)
                                                  f54.26( 87.30%)
   354. (0.00077) RY*( 1) H   9           s( 76.01%)p 0.30( 22.95%)d 0.01(  1.04%)
                                            0.0065  0.8714 -0.0048 -0.0284  0.0461
                                           -0.2124  0.0298 -0.3985 -0.1312 -0.0374
                                           -0.0557  0.0001  0.0288 -0.0965  0.0264
                                            0.0121  0.0104  0.0102
   355. (0.00038) RY*( 2) H   9           s( 13.70%)p 6.03( 82.62%)d 0.27(  3.68%)
                                           -0.0028 -0.0464  0.3665  0.0219  0.4627
                                            0.1886 -0.0377 -0.0780  0.0678  0.0010
                                           -0.7511  0.0131 -0.0133  0.0166  0.1006
                                            0.0189 -0.0750 -0.1429
   356. (0.00029) RY*( 3) H   9           s(  2.44%)p39.63( 96.85%)d 0.29(  0.70%)
                                           -0.0061  0.0976 -0.0450  0.1134 -0.7775
                                           -0.0220 -0.0592  0.1988 -0.0342 -0.0195
                                           -0.5350 -0.1798 -0.0169  0.0467 -0.0102
                                            0.0005  0.0647 -0.0238
   357. (0.00020) RY*( 4) H   9           s( 20.42%)p 3.69( 75.42%)d 0.20(  4.16%)
                                           -0.0164  0.3460  0.2218  0.1872 -0.0015
                                           -0.0169 -0.0216  0.5555  0.4437  0.0912
                                            0.1102  0.4764 -0.0251  0.0516 -0.0650
                                            0.0779 -0.0628 -0.1572
   358. (0.00016) RY*( 5) H   9           s(  5.87%)p14.36( 84.30%)d 1.67(  9.83%)
                                            0.0098  0.0276 -0.1262  0.2048 -0.2050
                                            0.6307 -0.1033 -0.5017  0.3229 -0.0517
                                            0.1086  0.1475 -0.0197  0.2548  0.0178
                                            0.0860 -0.0663 -0.1459
   359. (0.00007) RY*( 6) H   9           s( 11.37%)p 7.29( 82.83%)d 0.51(  5.80%)
   360. (0.00004) RY*( 7) H   9           s( 36.22%)p 1.42( 51.56%)d 0.34( 12.22%)
   361. (0.00001) RY*( 8) H   9           s( 83.64%)p 0.19( 16.03%)d 0.00(  0.32%)
   362. (0.00000) RY*( 9) H   9           s(  0.08%)p99.99( 99.91%)d 0.15(  0.01%)
   363. (0.00001) RY*(10) H   9           s(  0.12%)p99.99( 99.65%)d 1.78(  0.22%)
   364. (0.00001) RY*(11) H   9           s( 45.95%)p 1.17( 53.76%)d 0.01(  0.29%)
   365. (0.00000) RY*(12) H   9           s(  0.78%)p99.99( 99.19%)d 0.04(  0.03%)
   366. (0.00001) RY*(13) H   9           s(  1.19%)p11.43( 13.64%)d71.35( 85.17%)
   367. (0.00001) RY*(14) H   9           s(  0.07%)p30.95(  2.13%)d99.99( 97.81%)
   368. (0.00001) RY*(15) H   9           s(  0.36%)p 3.59(  1.31%)d99.99( 98.33%)
   369. (0.00001) RY*(16) H   9           s(  1.12%)p 9.80( 10.94%)d78.79( 87.95%)
   370. (0.00000) RY*(17) H   9           s(  0.73%)p 9.40(  6.84%)d99.99( 92.44%)
   371. (0.00059) RY*( 1) H  10           s( 43.84%)p 1.26( 55.25%)d 0.02(  0.91%)
                                            0.0033  0.6584  0.0701  0.0021  0.5674
                                            0.1021  0.0062 -0.0231  0.0734  0.0193
                                           -0.4615  0.0172 -0.0230  0.0516 -0.0184
                                           -0.0588  0.0501 -0.0107
   372. (0.00033) RY*( 2) H  10           s( 28.12%)p 2.46( 69.15%)d 0.10(  2.73%)
                                            0.0031  0.4743 -0.2096 -0.1110 -0.1324
                                           -0.0390  0.0297  0.5266  0.3942  0.0005
                                            0.4878  0.0204 -0.0217 -0.0421 -0.0030
                                            0.1548  0.0140  0.0367
   373. (0.00021) RY*( 3) H  10           s(  9.27%)p 9.34( 86.56%)d 0.45(  4.18%)
                                           -0.0039  0.2748  0.1032  0.0806 -0.7348
                                            0.1593 -0.0904  0.2069 -0.1025  0.0117
                                           -0.4840  0.0652 -0.0145 -0.0954 -0.0048
                                           -0.1552 -0.0880 -0.0284
   374. (0.00016) RY*( 4) H  10           s( 21.16%)p 3.59( 76.00%)d 0.13(  2.85%)
                                           -0.0103  0.4363  0.0642  0.1305 -0.1559
                                           -0.0513 -0.0742 -0.5224 -0.3048 -0.0150
                                            0.4433  0.3917  0.1069  0.0497 -0.0300
                                           -0.1403  0.0197 -0.0708
   375. (0.00010) RY*( 5) H  10           s( 10.38%)p 7.65( 79.45%)d 0.98( 10.17%)
                                           -0.0065 -0.0873  0.2741 -0.1450 -0.0692
                                           -0.6283  0.0355 -0.0282  0.4339 -0.1630
                                           -0.1754  0.3837 -0.0111  0.1754 -0.1814
                                           -0.1278  0.0652 -0.1320
   376. (0.00006) RY*( 6) H  10           s( 21.16%)p 3.21( 67.99%)d 0.51( 10.85%)
   377. (0.00001) RY*( 7) H  10           s( 80.55%)p 0.23( 18.72%)d 0.01(  0.72%)
   378. (0.00002) RY*( 8) H  10           s(  4.67%)p20.11( 93.87%)d 0.31(  1.46%)
   379. (0.00002) RY*( 9) H  10           s( 68.79%)p 0.35( 24.31%)d 0.10(  6.90%)
   380. (0.00000) RY*(10) H  10           s(  2.52%)p38.68( 97.38%)d 0.04(  0.11%)
   381. (0.00000) RY*(11) H  10           s(  2.86%)p33.89( 96.80%)d 0.12(  0.34%)
   382. (0.00000) RY*(12) H  10           s(  0.20%)p99.99( 99.75%)d 0.24(  0.05%)
   383. (0.00000) RY*(13) H  10           s(  3.28%)p 1.98(  6.51%)d27.48( 90.21%)
   384. (0.00000) RY*(14) H  10           s(  0.41%)p17.49(  7.10%)d99.99( 92.49%)
   385. (0.00000) RY*(15) H  10           s(  2.30%)p 5.65( 12.96%)d36.92( 84.74%)
   386. (0.00001) RY*(16) H  10           s(  0.38%)p 7.10(  2.70%)d99.99( 96.92%)
   387. (0.00000) RY*(17) H  10           s(  0.18%)p30.20(  5.45%)d99.99( 94.37%)
   388. (0.00075) RY*( 1) H  11           s(  5.02%)p18.62( 93.46%)d 0.30(  1.52%)
                                           -0.0074  0.2215  0.0238  0.0224 -0.8603
                                            0.0907 -0.0774 -0.3624  0.0625 -0.0304
                                           -0.1662  0.1282 -0.0124 -0.0814  0.0401
                                           -0.0103  0.0792  0.0246
   389. (0.00068) RY*( 2) H  11           s(  1.71%)p56.92( 97.23%)d 0.62(  1.06%)
                                           -0.0006  0.1230  0.0424 -0.0121  0.1543
                                            0.3743 -0.0173 -0.2373 -0.2718  0.0117
                                           -0.4989 -0.6546 -0.0178  0.0044  0.0743
                                            0.0017 -0.0324  0.0634
   390. (0.00039) RY*( 3) H  11           s( 89.92%)p 0.11(  9.84%)d 0.00(  0.23%)
                                            0.0022  0.9479 -0.0233 -0.0118  0.1481
                                           -0.1897 -0.0066  0.1599 -0.0778  0.0620
                                            0.0208  0.0597 -0.0320  0.0248 -0.0374
                                            0.0021 -0.0150 -0.0090
   391. (0.00027) RY*( 4) H  11           s( 10.03%)p 8.74( 87.68%)d 0.23(  2.29%)
                                           -0.0300  0.0284  0.3072  0.0651  0.1760
                                           -0.1325  0.0808 -0.6846 -0.3761 -0.0196
                                            0.4517  0.0461  0.0709 -0.0561 -0.0917
                                            0.0172 -0.0468  0.0939
   392. (0.00011) RY*( 5) H  11           s(  1.21%)p79.92( 96.98%)d 1.49(  1.81%)
                                            0.0054  0.0185  0.0813 -0.0718 -0.3467
                                            0.1567 -0.1085  0.3819 -0.2060  0.0948
                                            0.5838 -0.4936  0.1772 -0.0207 -0.0675
                                            0.0308 -0.0624 -0.0909
   393. (0.00006) RY*( 6) H  11           s( 28.35%)p 2.27( 64.34%)d 0.26(  7.31%)
   394. (0.00004) RY*( 7) H  11           s( 39.24%)p 1.49( 58.54%)d 0.06(  2.22%)
   395. (0.00002) RY*( 8) H  11           s( 20.89%)p 3.59( 74.97%)d 0.20(  4.14%)
   396. (0.00000) RY*( 9) H  11           s(  0.25%)p99.99( 99.74%)d 0.06(  0.01%)
   397. (0.00000) RY*(10) H  11           s( 95.92%)p 0.04(  3.95%)d 0.00(  0.13%)
   398. (0.00000) RY*(11) H  11           s(  0.26%)p99.99( 99.73%)d 0.03(  0.01%)
   399. (0.00000) RY*(12) H  11           s(  0.89%)p99.99( 99.04%)d 0.09(  0.08%)
   400. (0.00001) RY*(13) H  11           s(  0.16%)p29.70(  4.87%)d99.99( 94.96%)
   401. (0.00000) RY*(14) H  11           s(  3.17%)p 1.02(  3.23%)d29.50( 93.60%)
   402. (0.00000) RY*(15) H  11           s(  0.05%)p39.19(  1.98%)d99.99( 97.97%)
   403. (0.00001) RY*(16) H  11           s(  1.78%)p 0.67(  1.19%)d54.66( 97.04%)
   404. (0.00000) RY*(17) H  11           s(  1.33%)p 2.30(  3.05%)d72.10( 95.62%)
   405. (0.00068) RY*( 1) H  12           s(  4.12%)p23.16( 95.37%)d 0.13(  0.52%)
                                           -0.0032  0.1952  0.0226  0.0506 -0.9603
                                            0.0854 -0.0830  0.0581 -0.1078  0.0348
                                            0.0270 -0.0144  0.0080 -0.0536 -0.0421
                                            0.0091 -0.0118  0.0170
   406. (0.00048) RY*( 2) H  12           s( 70.60%)p 0.41( 28.91%)d 0.01(  0.49%)
                                            0.0020  0.8398 -0.0079 -0.0269  0.1360
                                           -0.1537  0.0118  0.2327  0.3326  0.0544
                                           -0.0605 -0.2736  0.0252 -0.0462  0.0375
                                            0.0020 -0.0035 -0.0369
   407. (0.00041) RY*( 3) H  12           s( 17.40%)p 4.69( 81.67%)d 0.05(  0.93%)
                                            0.0092  0.4154 -0.0369 -0.0076  0.1382
                                           -0.0036 -0.0557 -0.0251 -0.4734  0.0157
                                            0.3829  0.6493  0.0362  0.0790 -0.0404
                                           -0.0250  0.0250  0.0127
   408. (0.00024) RY*( 4) H  12           s( 18.36%)p 4.30( 78.98%)d 0.15(  2.66%)
                                           -0.0260  0.1653  0.3872  0.0750  0.0105
                                           -0.3744  0.0362 -0.4728 -0.3726 -0.0322
                                           -0.5255 -0.0619 -0.0698  0.0126 -0.0214
                                           -0.0678 -0.1150  0.0906
   409. (0.00010) RY*( 5) H  12           s( 35.85%)p 1.77( 63.32%)d 0.02(  0.83%)
   410. (0.00010) RY*( 6) H  12           s( 17.28%)p 4.71( 81.35%)d 0.08(  1.36%)
   411. (0.00004) RY*( 7) H  12           s(  2.61%)p36.68( 95.82%)d 0.60(  1.57%)
   412. (0.00002) RY*( 8) H  12           s( 33.98%)p 1.81( 61.40%)d 0.14(  4.62%)
   413. (0.00000) RY*( 9) H  12           s(  0.90%)p99.99( 99.03%)d 0.07(  0.06%)
   414. (0.00000) RY*(10) H  12           s( 95.34%)p 0.05(  4.62%)d 0.00(  0.04%)
   415. (0.00000) RY*(11) H  12           s(  1.04%)p94.85( 98.87%)d 0.09(  0.09%)
   416. (0.00000) RY*(12) H  12           s(  0.33%)p99.99( 99.66%)d 0.02(  0.01%)
   417. (0.00001) RY*(13) H  12           s(  0.16%)p12.69(  2.04%)d99.99( 97.80%)
   418. (0.00000) RY*(14) H  12           s(  0.31%)p 2.86(  0.89%)d99.99( 98.80%)
   419. (0.00000) RY*(15) H  12           s(  1.24%)p 0.91(  1.14%)d78.65( 97.62%)
   420. (0.00000) RY*(16) H  12           s(  0.46%)p 9.54(  4.37%)d99.99( 95.17%)
   421. (0.00000) RY*(17) H  12           s(  0.17%)p14.63(  2.43%)d99.99( 97.41%)
   422. (0.00242) RY*( 1) C  13           s(  5.34%)p16.60( 88.58%)d 1.05(  5.59%)
                                                  f 0.09(  0.49%)
                                            0.0000  0.0044  0.2208 -0.0661  0.0151
                                           -0.0010 -0.7847  0.0267  0.1214  0.0273
                                           -0.4019 -0.0270  0.0040  0.0123 -0.2997
                                           -0.0364 -0.0192 -0.0361  0.0227  0.0108
                                           -0.1035  0.0627  0.0063 -0.0037 -0.1335
                                           -0.0093 -0.0489  0.0996  0.0709 -0.0552
                                           -0.0090 -0.0301 -0.0038 -0.0437  0.0162
                                           -0.0061 -0.0054  0.0504 -0.0099
   423. (0.00148) RY*( 2) C  13           s(  0.22%)p99.99( 69.68%)d99.99( 27.32%)
                                                  f12.60(  2.78%)
                                            0.0000 -0.0050  0.0427  0.0175 -0.0071
                                           -0.0128 -0.0715 -0.0129 -0.0002 -0.0121
                                            0.5640  0.1584  0.0089  0.0256 -0.5655
                                           -0.1656 -0.0090 -0.3275 -0.1007 -0.0017
                                            0.3080  0.1151  0.0280 -0.1541  0.0104
                                           -0.0251 -0.1044 -0.0299 -0.0399 -0.0731
                                           -0.0226 -0.0565 -0.0179 -0.0983  0.0778
                                            0.0706 -0.0320 -0.0748 -0.0132
   424. (0.00122) RY*( 3) C  13           s( 20.61%)p 3.50( 72.03%)d 0.34(  6.95%)
                                                  f 0.02(  0.41%)
                                            0.0000 -0.0096  0.4534 -0.0150  0.0137
                                           -0.0557 -0.3688  0.1273  0.0059  0.0357
                                            0.5603 -0.0375 -0.0797  0.0174  0.4896
                                            0.0180 -0.0404  0.0814 -0.0801  0.0140
                                           -0.0515 -0.0626 -0.0015  0.0454 -0.0191
                                            0.0462  0.1856 -0.0880 -0.0375  0.0387
                                            0.0015  0.0095 -0.0241  0.0364 -0.0069
                                           -0.0012 -0.0104  0.0239  0.0379
   425. (0.00013) RY*( 4) C  13           s(  4.82%)p 4.95( 23.83%)d13.54( 65.20%)
                                                  f 1.28(  6.16%)
                                            0.0000 -0.0065  0.2083 -0.0359 -0.0585
                                            0.0210  0.0718  0.0163 -0.0192 -0.0045
                                            0.0640 -0.1393  0.1800 -0.0172 -0.3483
                                            0.2330 -0.0147  0.7124 -0.2960  0.0511
                                            0.0737  0.0229 -0.0182 -0.0567  0.1377
                                           -0.0016 -0.1095 -0.0445 -0.0021  0.0731
                                            0.0796 -0.0100 -0.0650  0.0709 -0.0745
                                            0.0772  0.0528  0.0575  0.1864
   426. (0.00010) RY*( 5) C  13           s( 12.92%)p 2.62( 33.84%)d 3.84( 49.61%)
                                                  f 0.28(  3.63%)
   427. (0.00006) RY*( 6) C  13           s( 13.36%)p 1.76( 23.53%)d 4.48( 59.89%)
                                                  f 0.24(  3.22%)
   428. (0.00003) RY*( 7) C  13           s( 13.44%)p 2.13( 28.64%)d 4.14( 55.71%)
                                                  f 0.16(  2.20%)
   429. (0.00001) RY*( 8) C  13           s(  1.45%)p46.88( 68.15%)d20.47( 29.75%)
                                                  f 0.45(  0.65%)
   430. (0.00000) RY*( 9) C  13           s( 13.87%)p 5.14( 71.36%)d 1.06( 14.73%)
                                                  f 0.00(  0.03%)
   431. (0.00000) RY*(10) C  13           s( 98.86%)p 0.01(  0.55%)d 0.01(  0.59%)
                                                  f 0.00(  0.00%)
   432. (0.00000) RY*(11) C  13           s(  5.59%)p12.74( 71.25%)d 4.13( 23.10%)
                                                  f 0.01(  0.06%)
   433. (0.00000) RY*(12) C  13           s(  0.48%)p99.99( 92.69%)d14.13(  6.82%)
                                                  f 0.02(  0.01%)
   434. (0.00000) RY*(13) C  13           s( 14.29%)p 1.61( 23.01%)d 4.36( 62.26%)
                                                  f 0.03(  0.44%)
   435. (0.00001) RY*(14) C  13           s(  3.03%)p 1.59(  4.82%)d30.29( 91.87%)
                                                  f 0.09(  0.28%)
   436. (0.00000) RY*(15) C  13           s(  0.00%)p 1.00(  1.15%)d85.80( 98.82%)
                                                  f 0.02(  0.02%)
   437. (0.00001) RY*(16) C  13           s(  3.08%)p29.29( 90.26%)d 2.15(  6.62%)
                                                  f 0.01(  0.04%)
   438. (0.00001) RY*(17) C  13           s(  1.60%)p 2.86(  4.58%)d58.53( 93.81%)
                                                  f 0.01(  0.01%)
   439. (0.00000) RY*(18) C  13           s(  0.80%)p 1.39(  1.11%)d99.99( 98.09%)
                                                  f 0.01(  0.01%)
   440. (0.00001) RY*(19) C  13           s(  1.98%)p 9.75( 19.28%)d39.80( 78.73%)
                                                  f 0.01(  0.01%)
   441. (0.00000) RY*(20) C  13           s(  0.62%)p11.78(  7.30%)d99.99( 92.07%)
                                                  f 0.02(  0.02%)
   442. (0.00000) RY*(21) C  13           s(  0.70%)p 0.44(  0.31%)d99.99( 98.99%)
                                                  f 0.01(  0.01%)
   443. (0.00000) RY*(22) C  13           s(  0.01%)p 1.00( 84.60%)d 0.18( 15.37%)
                                                  f 0.00(  0.01%)
   444. (0.00000) RY*(23) C  13           s(  3.27%)p 1.03(  3.37%)d28.56( 93.36%)
                                                  f 0.00(  0.00%)
   445. (0.00000) RY*(24) C  13           s(  0.15%)p 5.00(  0.75%)d99.99( 99.09%)
                                                  f 0.06(  0.01%)
   446. (0.00000) RY*(25) C  13           s( 77.80%)p 0.09(  6.81%)d 0.20( 15.37%)
                                                  f 0.00(  0.02%)
   447. (0.00000) RY*(26) C  13           s(  1.30%)p 3.70(  4.81%)d72.29( 93.89%)
                                                  f 0.00(  0.00%)
   448. (0.00000) RY*(27) C  13           s(  0.03%)p 9.17(  0.27%)d99.99( 99.70%)
                                                  f 0.07(  0.00%)
   449. (0.00000) RY*(28) C  13           s(  0.01%)p49.03(  0.66%)d83.28(  1.11%)
                                                  f99.99( 98.22%)
   450. (0.00000) RY*(29) C  13           s(  0.02%)p30.95(  0.62%)d99.99(  3.34%)
                                                  f99.99( 96.02%)
   451. (0.00000) RY*(30) C  13           s(  0.01%)p 1.00(  0.29%)d 3.69(  1.07%)
                                                  f99.99( 98.63%)
   452. (0.00000) RY*(31) C  13           s(  0.02%)p37.81(  0.90%)d53.74(  1.28%)
                                                  f99.99( 97.79%)
   453. (0.00000) RY*(32) C  13           s(  0.05%)p 6.43(  0.29%)d14.28(  0.64%)
                                                  f99.99( 99.02%)
   454. (0.00000) RY*(33) C  13           s(  0.03%)p29.63(  0.77%)d93.29(  2.44%)
                                                  f99.99( 96.76%)
   455. (0.00000) RY*(34) C  13           s(  0.09%)p 7.68(  0.72%)d65.91(  6.16%)
                                                  f99.99( 93.03%)
   456. (0.00036) RY*( 1) H  14           s( 24.06%)p 3.07( 73.84%)d 0.09(  2.10%)
                                           -0.0139 -0.2469  0.4205  0.0517 -0.5576
                                           -0.0673  0.0086 -0.3603 -0.4944  0.0207
                                            0.2162  0.0388 -0.0002 -0.0488  0.0982
                                            0.0117 -0.0819  0.0457
   457. (0.00025) RY*( 2) H  14           s( 86.65%)p 0.14( 12.36%)d 0.01(  0.99%)
                                           -0.0047  0.9128  0.1824 -0.0071 -0.2308
                                            0.1517 -0.0274  0.0359  0.0177 -0.0284
                                            0.2050 -0.0326  0.0326 -0.0628  0.0337
                                            0.0505 -0.0447 -0.0162
   458. (0.00013) RY*( 3) H  14           s(  7.15%)p12.85( 91.87%)d 0.14(  0.98%)
                                           -0.0096  0.1635 -0.0695  0.1995  0.5280
                                           -0.0223  0.1077 -0.7539 -0.1098 -0.0384
                                            0.1485  0.1528  0.0241  0.0017 -0.0554
                                            0.0068  0.0819  0.0038
   459. (0.00010) RY*( 4) H  14           s(  2.52%)p36.15( 91.15%)d 2.51(  6.32%)
                                           -0.0038  0.1267 -0.0868  0.0402 -0.0551
                                           -0.3535 -0.0446 -0.1968 -0.1127  0.0191
                                           -0.3654 -0.7648 -0.1066  0.1060  0.0187
                                            0.2180  0.0531 -0.0361
   460. (0.00004) RY*( 5) H  14           s( 19.58%)p 3.59( 70.22%)d 0.52( 10.20%)
   461. (0.00000) RY*( 6) H  14           s(  0.04%)p99.99( 99.95%)d 0.33(  0.01%)
   462. (0.00001) RY*( 7) H  14           s( 84.92%)p 0.16( 13.88%)d 0.01(  1.20%)
   463. (0.00000) RY*( 8) H  14           s(  8.43%)p10.86( 91.56%)d 0.00(  0.01%)
   464. (0.00000) RY*( 9) H  14           s(  0.10%)p99.99( 99.89%)d 0.04(  0.00%)
   465. (0.00000) RY*(10) H  14           s( 63.35%)p 0.57( 36.11%)d 0.01(  0.54%)
   466. (0.00000) RY*(11) H  14           s(  1.66%)p59.16( 97.97%)d 0.23(  0.38%)
   467. (0.00000) RY*(12) H  14           s(  0.04%)p99.99( 99.96%)d 0.01(  0.00%)
   468. (0.00000) RY*(13) H  14           s(  0.31%)p 6.28(  1.92%)d99.99( 97.77%)
   469. (0.00000) RY*(14) H  14           s(  0.52%)p 2.25(  1.17%)d99.99( 98.30%)
   470. (0.00000) RY*(15) H  14           s(  0.08%)p99.99( 15.91%)d99.99( 84.01%)
   471. (0.00000) RY*(16) H  14           s(  0.55%)p 2.69(  1.48%)d99.99( 97.97%)
   472. (0.00000) RY*(17) H  14           s(  0.10%)p 6.75(  0.69%)d99.99( 99.21%)
   473. (0.00072) RY*( 1) H  15           s( 66.24%)p 0.50( 33.03%)d 0.01(  0.74%)
                                            0.0100  0.8129 -0.0299 -0.0243 -0.4335
                                           -0.1632 -0.0458 -0.2332 -0.0969  0.0145
                                           -0.2038 -0.0881 -0.0181  0.0019 -0.0150
                                            0.0736  0.0152 -0.0386
   474. (0.00025) RY*( 2) H  15           s( 16.00%)p 5.03( 80.55%)d 0.22(  3.45%)
                                           -0.0057  0.0799  0.3835  0.0807 -0.4748
                                            0.4242 -0.0631  0.5826  0.1285  0.0315
                                            0.1052  0.1660 -0.0242  0.0406  0.1163
                                           -0.1103  0.0796 -0.0291
   475. (0.00017) RY*( 3) H  15           s(  2.56%)p37.33( 95.75%)d 0.66(  1.69%)
                                            0.0022 -0.0617  0.1473 -0.0122 -0.1701
                                            0.2419 -0.0591 -0.5561 -0.3482 -0.1093
                                            0.5437  0.3525  0.0650  0.0845  0.0597
                                           -0.0380  0.0638 -0.0260
   476. (0.00014) RY*( 4) H  15           s( 14.46%)p 5.35( 77.34%)d 0.57(  8.20%)
                                           -0.0113  0.3398  0.0716  0.1544  0.3892
                                           -0.3229  0.1158  0.3976 -0.3903 -0.0094
                                            0.2543  0.3579  0.0315 -0.2223  0.0389
                                           -0.0336  0.0134  0.1726
   477. (0.00008) RY*( 5) H  15           s( 20.10%)p 3.64( 73.13%)d 0.34(  6.77%)
   478. (0.00006) RY*( 6) H  15           s( 59.95%)p 0.61( 36.61%)d 0.06(  3.44%)
   479. (0.00003) RY*( 7) H  15           s( 17.42%)p 4.28( 74.60%)d 0.46(  7.98%)
   480. (0.00000) RY*( 8) H  15           s( 49.46%)p 1.00( 49.52%)d 0.02(  1.02%)
   481. (0.00000) RY*( 9) H  15           s(  0.23%)p99.99( 99.75%)d 0.05(  0.01%)
   482. (0.00000) RY*(10) H  15           s(  0.81%)p99.99( 99.07%)d 0.15(  0.12%)
   483. (0.00001) RY*(11) H  15           s( 48.34%)p 1.07( 51.63%)d 0.00(  0.03%)
   484. (0.00000) RY*(12) H  15           s(  0.20%)p99.99( 99.80%)d 0.01(  0.00%)
   485. (0.00000) RY*(13) H  15           s(  0.39%)p23.37(  9.18%)d99.99( 90.43%)
   486. (0.00000) RY*(14) H  15           s(  1.36%)p 2.69(  3.66%)d69.68( 94.97%)
   487. (0.00000) RY*(15) H  15           s(  1.82%)p 1.10(  2.01%)d52.71( 96.17%)
   488. (0.00000) RY*(16) H  15           s(  0.63%)p 6.41(  4.03%)d99.99( 95.34%)
   489. (0.00000) RY*(17) H  15           s(  0.07%)p99.99( 10.29%)d99.99( 89.64%)
   490. (0.00040) RY*( 1) H  16           s( 39.26%)p 1.52( 59.64%)d 0.03(  1.10%)
                                            0.0145  0.5699 -0.2505 -0.0697  0.0284
                                           -0.0435 -0.0248 -0.2355 -0.0917  0.0424
                                            0.6250  0.3687 -0.0296 -0.0902  0.0360
                                           -0.0390 -0.0041 -0.0071
   491. (0.00024) RY*( 2) H  16           s( 70.15%)p 0.39( 27.33%)d 0.04(  2.52%)
                                           -0.0141  0.7601  0.3444  0.0708 -0.0430
                                            0.1575 -0.0044  0.1841 -0.1562 -0.0124
                                           -0.4231 -0.0814 -0.0503  0.0462 -0.0538
                                            0.1160  0.0595  0.0562
   492. (0.00021) RY*( 3) H  16           s(  0.23%)p99.99( 97.12%)d11.50(  2.65%)
                                           -0.0040  0.0336 -0.0206  0.0271  0.5782
                                            0.2915  0.0717  0.5859  0.3914  0.0701
                                            0.1617  0.1348  0.0330  0.0383 -0.0974
                                           -0.0836  0.0279 -0.0880
   493. (0.00008) RY*( 4) H  16           s( 15.32%)p 5.19( 79.56%)d 0.33(  5.12%)
   494. (0.00003) RY*( 5) H  16           s( 28.90%)p 2.14( 61.82%)d 0.32(  9.28%)
   495. (0.00003) RY*( 6) H  16           s( 40.39%)p 1.24( 50.08%)d 0.24(  9.53%)
   496. (0.00000) RY*( 7) H  16           s( 87.87%)p 0.13( 11.18%)d 0.01(  0.95%)
   497. (0.00000) RY*( 8) H  16           s(  6.95%)p13.36( 92.83%)d 0.03(  0.23%)
   498. (0.00000) RY*( 9) H  16           s(  0.02%)p99.99( 99.95%)d 1.44(  0.03%)
   499. (0.00000) RY*(10) H  16           s(  0.18%)p99.99( 99.60%)d 1.29(  0.23%)
   500. (0.00000) RY*(11) H  16           s(  2.58%)p37.68( 97.38%)d 0.01(  0.04%)
   501. (0.00000) RY*(12) H  16           s(  0.23%)p99.99( 99.66%)d 0.47(  0.11%)
   502. (0.00000) RY*(13) H  16           s(  0.65%)p 8.78(  5.73%)d99.99( 93.62%)
   503. (0.00000) RY*(14) H  16           s(  1.66%)p 4.98(  8.25%)d54.42( 90.09%)
   504. (0.00000) RY*(15) H  16           s(  4.53%)p 0.88(  3.99%)d20.20( 91.48%)
   505. (0.00000) RY*(16) H  16           s(  1.07%)p 1.39(  1.50%)d90.72( 97.43%)
   506. (0.00000) RY*(17) H  16           s(  0.08%)p51.53(  4.33%)d99.99( 95.59%)
   507. (0.00212) RY*( 1) C  17           s(  5.99%)p15.01( 89.92%)d 0.68(  4.08%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.0015  0.2403 -0.0399  0.0244
                                            0.0161 -0.1364  0.0524  0.0266  0.0080
                                           -0.9276  0.0311  0.0371  0.0023  0.1178
                                            0.0072 -0.0026  0.0474 -0.0242 -0.0700
                                            0.0761 -0.0460  0.0008  0.0689 -0.0975
                                           -0.0333  0.0551 -0.0442 -0.0548 -0.0414
                                            0.0019  0.0081 -0.0025  0.0012 -0.0007
                                           -0.0009 -0.0073 -0.0085  0.0001
   508. (0.00097) RY*( 2) C  17           s( 32.94%)p 1.42( 46.84%)d 0.60( 19.75%)
                                                  f 0.01(  0.48%)
                                            0.0000  0.0094  0.5717 -0.0443 -0.0220
                                            0.0173  0.5857 -0.0031  0.1069 -0.0049
                                            0.0382 -0.0356  0.0372  0.0087  0.3144
                                            0.1015  0.0149 -0.1986  0.1246 -0.0188
                                           -0.1139  0.0650  0.0549 -0.1254  0.1020
                                           -0.0442 -0.2422  0.1730  0.0047  0.0608
                                           -0.0271 -0.0286 -0.0166  0.0281  0.0276
                                            0.0123  0.0002  0.0430 -0.0304
   509. (0.00082) RY*( 3) C  17           s(  0.05%)p99.99( 46.83%)d99.99( 52.72%)
                                                  f 7.71(  0.39%)
                                            0.0000 -0.0008  0.0008  0.0222  0.0040
                                            0.0018 -0.3118 -0.0689 -0.0070  0.0116
                                            0.0553  0.0691 -0.0371  0.0101  0.5466
                                            0.2409  0.0071  0.1007 -0.0440 -0.0082
                                           -0.2132  0.2975 -0.0484 -0.3998  0.2866
                                           -0.0305  0.2609 -0.2568  0.0076  0.0333
                                            0.0196  0.0172 -0.0025  0.0166  0.0110
                                            0.0389  0.0178 -0.0226  0.0347
   510. (0.00031) RY*( 4) C  17           s(  0.19%)p99.99( 50.91%)d99.99( 48.25%)
                                                  f 3.44(  0.65%)
                                            0.0000  0.0011  0.0150  0.0381 -0.0145
                                            0.0133 -0.1386 -0.0168 -0.0341 -0.0175
                                            0.1510 -0.1609  0.0366 -0.0233  0.5739
                                           -0.2761  0.1782  0.0855 -0.0380  0.1027
                                            0.4659  0.0090  0.1167  0.3942 -0.0504
                                           -0.0358 -0.1999 -0.0741 -0.0308  0.0540
                                            0.0863  0.1284 -0.0019  0.0490 -0.0268
                                            0.0335 -0.0378 -0.0251  0.0132
   511. (0.00022) RY*( 5) C  17           s(  5.90%)p 6.81( 40.14%)d 8.81( 51.95%)
                                                  f 0.34(  2.01%)
                                            0.0000 -0.0045  0.2059 -0.1216 -0.0422
                                           -0.0359 -0.5343  0.1963  0.1651  0.0186
                                            0.0679 -0.1488 -0.0155 -0.0264 -0.1123
                                            0.0369  0.0826  0.1772  0.0674 -0.0483
                                           -0.3698  0.0082  0.1182  0.0382  0.0480
                                           -0.0543 -0.5456  0.1558  0.0200  0.0366
                                            0.0029 -0.0025 -0.0383  0.0268  0.0147
                                            0.0599 -0.0009  0.1058 -0.0544
   512. (0.00011) RY*( 6) C  17           s(  0.24%)p88.35( 21.07%)d99.99( 71.47%)
                                                  f30.31(  7.23%)
                                            0.0000  0.0060  0.0381 -0.0225 -0.0198
                                           -0.0159  0.2458 -0.1028  0.1205 -0.0077
                                            0.0189 -0.3365 -0.0880  0.0060  0.0585
                                           -0.0027 -0.0071  0.4740 -0.3205  0.0045
                                           -0.4094 -0.0080  0.0093  0.3336 -0.1215
                                           -0.0054  0.2785 -0.0574  0.0015  0.0492
                                            0.0472 -0.0895 -0.0546  0.0156  0.0232
                                            0.0147 -0.1544 -0.0357 -0.2078
   513. (0.00004) RY*( 7) C  17           s(  1.87%)p17.31( 32.29%)d33.06( 61.67%)
                                                  f 2.24(  4.17%)
   514. (0.00004) RY*( 8) C  17           s(  8.67%)p 3.93( 34.05%)d 5.87( 50.92%)
                                                  f 0.73(  6.35%)
   515. (0.00002) RY*( 9) C  17           s(  4.10%)p15.24( 62.48%)d 8.00( 32.81%)
                                                  f 0.15(  0.60%)
   516. (0.00000) RY*(10) C  17           s( 94.82%)p 0.04(  3.78%)d 0.01(  1.36%)
                                                  f 0.00(  0.03%)
   517. (0.00000) RY*(11) C  17           s(  2.86%)p32.31( 92.46%)d 1.58(  4.51%)
                                                  f 0.06(  0.16%)
   518. (0.00000) RY*(12) C  17           s(  2.16%)p44.11( 95.14%)d 1.22(  2.62%)
                                                  f 0.04(  0.08%)
   519. (0.00000) RY*(13) C  17           s( 12.49%)p 5.50( 68.73%)d 1.45( 18.10%)
                                                  f 0.05(  0.67%)
   520. (0.00000) RY*(14) C  17           s(  0.03%)p99.99(  8.93%)d99.99( 90.39%)
                                                  f19.10(  0.65%)
   521. (0.00000) RY*(15) C  17           s(  0.03%)p69.97(  2.08%)d99.99( 97.77%)
                                                  f 4.03(  0.12%)
   522. (0.00000) RY*(16) C  17           s( 99.16%)p 0.00(  0.44%)d 0.00(  0.35%)
                                                  f 0.00(  0.05%)
   523. (0.00000) RY*(17) C  17           s(  0.22%)p66.20( 14.75%)d99.99( 84.86%)
                                                  f 0.72(  0.16%)
   524. (0.00000) RY*(18) C  17           s(  0.01%)p99.99(  1.21%)d99.99( 98.72%)
                                                  f 5.82(  0.06%)
   525. (0.00001) RY*(19) C  17           s(  2.40%)p20.46( 49.19%)d19.99( 48.06%)
                                                  f 0.14(  0.35%)
   526. (0.00000) RY*(20) C  17           s(  1.52%)p 4.45(  6.75%)d60.44( 91.61%)
                                                  f 0.08(  0.12%)
   527. (0.00000) RY*(21) C  17           s(  0.19%)p 2.62(  0.50%)d99.99( 99.28%)
                                                  f 0.10(  0.02%)
   528. (0.00000) RY*(22) C  17           s(  0.06%)p99.99( 98.40%)d23.27(  1.37%)
                                                  f 2.92(  0.17%)
   529. (0.00000) RY*(23) C  17           s( 17.68%)p 0.69( 12.18%)d 3.94( 69.73%)
                                                  f 0.02(  0.41%)
   530. (0.00000) RY*(24) C  17           s(  1.34%)p 0.92(  1.23%)d72.78( 97.36%)
                                                  f 0.05(  0.07%)
   531. (0.00001) RY*(25) C  17           s(  1.70%)p 6.84( 11.65%)d49.96( 85.16%)
                                                  f 0.87(  1.48%)
   532. (0.00000) RY*(26) C  17           s(  1.60%)p 1.81(  2.90%)d59.53( 95.40%)
                                                  f 0.06(  0.09%)
   533. (0.00000) RY*(27) C  17           s(  0.25%)p 3.33(  0.85%)d99.99( 98.76%)
                                                  f 0.56(  0.14%)
   534. (0.00000) RY*(28) C  17           s(  0.00%)p 1.00(  0.08%)d 7.66(  0.64%)
                                                  f99.99( 99.28%)
   535. (0.00000) RY*(29) C  17           s(  0.04%)p 8.47(  0.30%)d 4.90(  0.18%)
                                                  f99.99( 99.49%)
   536. (0.00000) RY*(30) C  17           s(  0.00%)p 1.00(  0.11%)d 4.96(  0.56%)
                                                  f99.99( 99.33%)
   537. (0.00000) RY*(31) C  17           s(  0.04%)p17.28(  0.77%)d51.81(  2.31%)
                                                  f99.99( 96.88%)
   538. (0.00000) RY*(32) C  17           s(  0.59%)p 1.97(  1.16%)d 5.21(  3.07%)
                                                  f99.99( 95.19%)
   539. (0.00000) RY*(33) C  17           s(  0.28%)p 4.32(  1.19%)d28.94(  8.00%)
                                                  f99.99( 90.53%)
   540. (0.00000) RY*(34) C  17           s(  0.58%)p 2.20(  1.28%)d 9.54(  5.57%)
                                                  f99.99( 92.56%)
   541. (0.00047) RY*( 1) H  18           s( 71.51%)p 0.39( 27.64%)d 0.01(  0.84%)
                                            0.0056  0.8394 -0.1016 -0.0156 -0.1198
                                           -0.2961  0.0549 -0.1346 -0.0230 -0.0371
                                            0.2992  0.2477  0.0229 -0.0332  0.0435
                                           -0.0130  0.0628 -0.0365
   542. (0.00026) RY*( 2) H  18           s( 31.65%)p 2.09( 66.29%)d 0.07(  2.06%)
                                           -0.0094  0.3030  0.4733 -0.0256  0.6357
                                           -0.0708  0.0228 -0.0844  0.0621 -0.0291
                                           -0.1327 -0.4713 -0.0416 -0.0113  0.0476
                                            0.0205 -0.0688  0.1142
   543. (0.00012) RY*( 3) H  18           s(  4.29%)p21.00( 90.07%)d 1.32(  5.64%)
                                           -0.0072  0.1738 -0.0570  0.0968 -0.1876
                                            0.1565 -0.0521 -0.3624  0.6212 -0.0079
                                           -0.5631  0.0346 -0.0524  0.0668 -0.0658
                                           -0.1886  0.0256 -0.1068
   544. (0.00009) RY*( 4) H  18           s(  7.87%)p11.32( 89.05%)d 0.39(  3.08%)
   545. (0.00008) RY*( 5) H  18           s(  9.41%)p 9.45( 88.97%)d 0.17(  1.62%)
   546. (0.00006) RY*( 6) H  18           s(  0.98%)p99.36( 97.33%)d 1.73(  1.70%)
   547. (0.00002) RY*( 7) H  18           s( 15.19%)p 4.53( 68.83%)d 1.05( 15.98%)
   548. (0.00001) RY*( 8) H  18           s( 83.96%)p 0.16( 13.64%)d 0.03(  2.40%)
   549. (0.00000) RY*( 9) H  18           s(  0.59%)p99.99( 99.07%)d 0.57(  0.34%)
   550. (0.00000) RY*(10) H  18           s(  0.60%)p99.99( 98.99%)d 0.67(  0.41%)
   551. (0.00000) RY*(11) H  18           s( 72.14%)p 0.38( 27.76%)d 0.00(  0.10%)
   552. (0.00000) RY*(12) H  18           s(  0.11%)p99.99( 99.86%)d 0.29(  0.03%)
   553. (0.00000) RY*(13) H  18           s(  0.10%)p14.77(  1.43%)d99.99( 98.47%)
   554. (0.00000) RY*(14) H  18           s(  0.44%)p36.10( 15.74%)d99.99( 83.83%)
   555. (0.00000) RY*(15) H  18           s(  0.36%)p23.86(  8.50%)d99.99( 91.15%)
   556. (0.00000) RY*(16) H  18           s(  0.35%)p 9.61(  3.40%)d99.99( 96.25%)
   557. (0.00000) RY*(17) H  18           s(  0.50%)p 6.85(  3.40%)d99.99( 96.10%)
   558. (0.00048) RY*( 1) H  19           s( 70.14%)p 0.41( 28.96%)d 0.01(  0.90%)
                                            0.0067  0.8315 -0.0972 -0.0246  0.0394
                                           -0.0883  0.0296 -0.3243 -0.2504 -0.0268
                                           -0.1395 -0.2996  0.0403 -0.0198  0.0654
                                            0.0002  0.0636 -0.0155
   559. (0.00029) RY*( 2) H  19           s( 27.74%)p 2.54( 70.42%)d 0.07(  1.84%)
                                           -0.0108  0.2726  0.4498 -0.0249  0.4458
                                           -0.2739 -0.0149  0.2032  0.2696  0.0356
                                            0.5522  0.0326  0.0950 -0.0660 -0.1145
                                            0.0072 -0.0154  0.0245
   560. (0.00013) RY*( 3) H  19           s( 12.09%)p 6.80( 82.26%)d 0.47(  5.65%)
                                           -0.0071  0.2863  0.0271  0.1955 -0.6316
                                            0.1380 -0.0508  0.1578  0.5948 -0.0276
                                            0.1241 -0.0665 -0.0532 -0.0091  0.1519
                                           -0.0734 -0.0852 -0.1437
   561. (0.00010) RY*( 4) H  19           s(  9.40%)p 9.22( 86.63%)d 0.42(  3.97%)
                                           -0.0021  0.2292  0.1280  0.1583 -0.2276
                                           -0.3607 -0.0676  0.2311 -0.2119 -0.0633
                                           -0.2511  0.7172 -0.0008 -0.1243 -0.0319
                                            0.0456  0.0988  0.1068
   562. (0.00007) RY*( 5) H  19           s(  1.15%)p84.17( 96.62%)d 1.94(  2.23%)
   563. (0.00004) RY*( 6) H  19           s(  4.31%)p21.76( 93.71%)d 0.46(  1.98%)
   564. (0.00001) RY*( 7) H  19           s( 90.68%)p 0.10(  9.07%)d 0.00(  0.25%)
   565. (0.00001) RY*( 8) H  19           s( 74.26%)p 0.34( 25.61%)d 0.00(  0.13%)
   566. (0.00000) RY*( 9) H  19           s(  0.15%)p99.99( 99.79%)d 0.43(  0.06%)
   567. (0.00001) RY*(10) H  19           s(  7.72%)p11.95( 92.27%)d 0.00(  0.01%)
   568. (0.00000) RY*(11) H  19           s(  0.05%)p99.99( 99.94%)d 0.21(  0.01%)
   569. (0.00000) RY*(12) H  19           s(  0.36%)p99.99( 99.59%)d 0.14(  0.05%)
   570. (0.00001) RY*(13) H  19           s(  0.40%)p 8.81(  3.55%)d99.99( 96.04%)
   571. (0.00000) RY*(14) H  19           s(  0.98%)p 3.73(  3.65%)d97.46( 95.37%)
   572. (0.00000) RY*(15) H  19           s(  0.01%)p99.99(  1.11%)d99.99( 98.88%)
   573. (0.00000) RY*(16) H  19           s(  0.25%)p 8.06(  2.01%)d99.99( 97.74%)
   574. (0.00000) RY*(17) H  19           s(  0.37%)p12.87(  4.74%)d99.99( 94.89%)
   575. (0.00045) RY*( 1) H  20           s( 50.83%)p 0.96( 48.58%)d 0.01(  0.59%)
                                            0.0099  0.7012 -0.1128  0.0619  0.2745
                                            0.1036  0.0312  0.4678  0.3846 -0.0099
                                           -0.1430 -0.1069  0.0037 -0.0300  0.0378
                                           -0.0519 -0.0001 -0.0299
   576. (0.00024) RY*( 2) H  20           s( 28.53%)p 2.46( 70.16%)d 0.05(  1.31%)
                                           -0.0079  0.3704  0.3845 -0.0128  0.3714
                                           -0.4201  0.0059 -0.4882 -0.0254 -0.0665
                                            0.3373 -0.1683  0.0389  0.0932 -0.0327
                                            0.0490  0.0311 -0.0008
   577. (0.00012) RY*( 3) H  20           s(  8.21%)p11.07( 90.87%)d 0.11(  0.92%)
                                           -0.0036  0.1997  0.1282 -0.1605 -0.5098
                                            0.1478 -0.1108  0.2463 -0.2368  0.0759
                                            0.4585 -0.5038  0.1679  0.0351  0.0631
                                           -0.0119 -0.0174  0.0595
   578. (0.00011) RY*( 4) H  20           s(  3.84%)p22.53( 86.54%)d 2.51(  9.62%)
                                           -0.0019  0.1468  0.0785 -0.1034 -0.3088
                                           -0.2340 -0.0971  0.1248  0.2279  0.0877
                                            0.3352  0.7025  0.1571  0.0573 -0.1259
                                           -0.2188  0.1320  0.1086
   579. (0.00009) RY*( 5) H  20           s( 20.33%)p 3.84( 78.00%)d 0.08(  1.67%)
   580. (0.00007) RY*( 6) H  20           s( 20.98%)p 3.68( 77.21%)d 0.09(  1.81%)
   581. (0.00002) RY*( 7) H  20           s( 47.01%)p 0.95( 44.57%)d 0.18(  8.42%)
   582. (0.00002) RY*( 8) H  20           s( 27.99%)p 2.53( 70.78%)d 0.04(  1.23%)
   583. (0.00000) RY*( 9) H  20           s(  0.34%)p99.99( 99.61%)d 0.15(  0.05%)
   584. (0.00000) RY*(10) H  20           s( 81.22%)p 0.19( 15.68%)d 0.04(  3.10%)
   585. (0.00000) RY*(11) H  20           s(  0.55%)p99.99( 99.07%)d 0.70(  0.39%)
   586. (0.00000) RY*(12) H  20           s(  0.04%)p99.99( 99.95%)d 0.07(  0.00%)
   587. (0.00000) RY*(13) H  20           s(  3.42%)p 1.15(  3.93%)d27.11( 92.65%)
   588. (0.00000) RY*(14) H  20           s(  3.06%)p 1.09(  3.34%)d30.58( 93.59%)
   589. (0.00000) RY*(15) H  20           s(  1.68%)p 3.40(  5.70%)d55.21( 92.63%)
   590. (0.00000) RY*(16) H  20           s(  0.21%)p17.85(  3.66%)d99.99( 96.13%)
   591. (0.00000) RY*(17) H  20           s(  1.81%)p 1.28(  2.32%)d52.86( 95.87%)
   592. (0.26557) BD*( 1)Zn   1 - O   7  
                ( 88.83%)   0.9425*Zn   1 s( 95.83%)p 0.04(  3.88%)d 0.00(  0.27%)
                                                  f 0.00(  0.03%)g 0.00(  0.00%)
                                            0.0000  0.0000 -0.0029 -0.9789 -0.0051
                                            0.0009  0.0015  0.0000  0.0000  0.0000
                                            0.0000  0.0014  0.1680  0.0364 -0.0018
                                            0.0002  0.0000  0.0000  0.0005  0.0888
                                            0.0344  0.0027  0.0001 -0.0002  0.0000
                                           -0.0009  0.0018  0.0009 -0.0112  0.0001
                                            0.0000 -0.0068  0.0052 -0.0096  0.0012
                                            0.0212 -0.0080  0.0030  0.0001  0.0169
                                           -0.0216  0.0029 -0.0007  0.0119 -0.0183
                                            0.0015 -0.0012  0.0246  0.0132  0.0001
                                           -0.0016 -0.0042  0.0035 -0.0001  0.0050
                                           -0.0042  0.0003  0.0017 -0.0031  0.0003
                                           -0.0027  0.0013  0.0001  0.0004 -0.0021
                                            0.0002  0.0054 -0.0069  0.0005  0.0084
                                           -0.0024 -0.0004  0.0002  0.0002  0.0005
                                            0.0003 -0.0007  0.0003  0.0001  0.0002
                                           -0.0004
                ( 11.17%)  -0.3342* O   7 s(  0.04%)p99.99( 99.54%)d10.90(  0.41%)
                                                  f 0.30(  0.01%)
                                            0.0006 -0.0136  0.0137 -0.0025 -0.0001
                                            0.0002 -0.0057  0.0008 -0.0011 -0.7345
                                           -0.0020  0.0028 -0.0007  0.6751  0.0062
                                            0.0027 -0.0006 -0.0077  0.0045 -0.0002
                                           -0.0003 -0.0030  0.0003  0.0305 -0.0077
                                            0.0006 -0.0110 -0.0053  0.0004 -0.0538
                                            0.0012  0.0003  0.0039  0.0031  0.0060
                                            0.0008  0.0017  0.0042  0.0054
   593. (0.03624) BD*( 1) C   2 - O   3  
                ( 66.15%)   0.8134* C   2 s( 29.96%)p 2.33( 69.88%)d 0.00(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001  0.5463 -0.0338 -0.0017 -0.0028
                                           -0.2251 -0.0071  0.0002 -0.0006  0.7964
                                           -0.0351 -0.0072  0.0029 -0.1115  0.0128
                                            0.0032  0.0006  0.0197 -0.0009 -0.0013
                                           -0.0008  0.0048 -0.0004  0.0024 -0.0137
                                           -0.0022  0.0209 -0.0117 -0.0042  0.0058
                                           -0.0128 -0.0013  0.0047  0.0008 -0.0055
                                            0.0053  0.0018  0.0012 -0.0076
                ( 33.85%)  -0.5818* O   3 s( 38.37%)p 1.60( 61.25%)d 0.01(  0.36%)
                                                  f 0.00(  0.02%)
                                            0.0000  0.6194 -0.0027 -0.0055 -0.0002
                                           -0.0279  0.0022 -0.0005  0.0012 -0.6586
                                            0.0160 -0.0048  0.0010  0.4214 -0.0098
                                            0.0044 -0.0014  0.0036 -0.0063  0.0003
                                           -0.0036  0.0034 -0.0002 -0.0410 -0.0079
                                           -0.0001 -0.0393 -0.0099 -0.0003 -0.0105
                                           -0.0071  0.0003 -0.0055 -0.0007  0.0014
                                           -0.0082 -0.0015 -0.0029  0.0077
   594. (0.38411) BD*( 2) C   2 - O   3  
                ( 79.38%)   0.8909* C   2 s(  1.38%)p70.83( 98.01%)d 0.42(  0.58%)
                                                  f 0.02(  0.03%)
                                            0.0002  0.1166 -0.0157 -0.0006 -0.0004
                                            0.3938  0.0036 -0.0022  0.0011 -0.0964
                                           -0.0316  0.0008 -0.0022 -0.9024  0.0194
                                           -0.0004 -0.0021 -0.0296  0.0052 -0.0016
                                            0.0141  0.0112  0.0003  0.0577 -0.0018
                                            0.0023 -0.0025  0.0034 -0.0015 -0.0344
                                            0.0021 -0.0023  0.0074 -0.0051  0.0087
                                            0.0093 -0.0073 -0.0040 -0.0005
                ( 20.62%)  -0.4541* O   3 s(  0.55%)p99.99( 99.17%)d 0.50(  0.28%)
                                                  f 0.02(  0.01%)
                                           -0.0004  0.0735  0.0074 -0.0015 -0.0001
                                            0.5743  0.0073 -0.0028  0.0010 -0.4061
                                           -0.0064  0.0005 -0.0003 -0.7047  0.0133
                                           -0.0018  0.0005 -0.0126 -0.0063  0.0003
                                            0.0255 -0.0049  0.0001  0.0234  0.0014
                                           -0.0001 -0.0277  0.0013 -0.0002 -0.0235
                                           -0.0032  0.0002  0.0015 -0.0015  0.0081
                                            0.0026  0.0000 -0.0065  0.0015
   595. (0.05942) BD*( 1) C   2 - N   4  
                ( 62.60%)   0.7912* C   2 s( 31.19%)p 2.20( 68.69%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                            0.0001  0.5584 -0.0114 -0.0033  0.0033
                                           -0.5912  0.0086  0.0003  0.0085 -0.5664
                                            0.0248 -0.0013  0.0061 -0.1258 -0.0039
                                           -0.0015  0.0014 -0.0290  0.0012  0.0029
                                           -0.0030  0.0022 -0.0009 -0.0019  0.0033
                                            0.0009  0.0010  0.0021  0.0001  0.0143
                                           -0.0006 -0.0010  0.0004  0.0028  0.0040
                                           -0.0010 -0.0008  0.0045 -0.0018
                ( 37.40%)  -0.6116* N   4 s( 37.13%)p 1.69( 62.70%)d 0.00(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6093  0.0017  0.0007  0.0003
                                            0.5725 -0.0097 -0.0036 -0.0010  0.5468
                                            0.0022 -0.0046  0.0011  0.0103 -0.0068
                                           -0.0019 -0.0009  0.0319  0.0023  0.0002
                                            0.0035  0.0019 -0.0015 -0.0014  0.0005
                                            0.0010 -0.0077  0.0028 -0.0004 -0.0219
                                           -0.0017  0.0011 -0.0021 -0.0049 -0.0050
                                            0.0030 -0.0001 -0.0054  0.0043
   596. (0.03457) BD*( 1) C   2 - C  17  
                ( 47.59%)   0.6899* C   2 s( 37.57%)p 1.66( 62.41%)d 0.00(  0.02%)
                                                  f 0.00(  0.00%)
                                            0.0002 -0.6122 -0.0299 -0.0028  0.0005
                                           -0.6642 -0.0241  0.0022  0.0004  0.1773
                                            0.0149 -0.0029  0.0023 -0.3879 -0.0126
                                            0.0018 -0.0011 -0.0066  0.0049  0.0010
                                           -0.0015 -0.0080 -0.0020  0.0047  0.0023
                                            0.0009  0.0031 -0.0073 -0.0016  0.0020
                                            0.0025  0.0004  0.0012 -0.0009  0.0001
                                            0.0008  0.0003 -0.0008  0.0008
                ( 52.41%)  -0.7239* C  17 s( 26.26%)p 2.80( 73.52%)d 0.01(  0.22%)
                                                  f 0.00(  0.00%)
                                           -0.0005 -0.5122 -0.0145 -0.0030 -0.0001
                                            0.7497 -0.0145  0.0013  0.0004 -0.2100
                                            0.0057 -0.0010  0.0003  0.3589 -0.0086
                                            0.0009  0.0002  0.0179  0.0006  0.0001
                                           -0.0286 -0.0022  0.0001  0.0077  0.0012
                                            0.0000 -0.0293  0.0010 -0.0003  0.0093
                                            0.0020 -0.0003  0.0005 -0.0008 -0.0009
                                            0.0034 -0.0013  0.0004 -0.0023
   597. (0.02042) BD*( 1) N   4 - C   5  
                ( 38.57%)   0.6210* N   4 s( 33.59%)p 1.97( 66.28%)d 0.00(  0.12%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5795 -0.0079  0.0016 -0.0001
                                            0.7221 -0.0029 -0.0074 -0.0003 -0.1172
                                           -0.0222  0.0012  0.0000  0.3566 -0.0014
                                           -0.0016  0.0003  0.0117 -0.0014  0.0007
                                           -0.0238 -0.0020  0.0008  0.0099 -0.0012
                                           -0.0005 -0.0144 -0.0039  0.0002  0.0126
                                           -0.0021 -0.0008 -0.0062 -0.0014 -0.0006
                                            0.0070 -0.0029  0.0039 -0.0009
                ( 61.43%)  -0.7838* C   5 s( 23.86%)p 3.19( 76.04%)d 0.00(  0.10%)
                                                  f 0.00(  0.00%)
                                            0.0000 -0.4869 -0.0386  0.0001  0.0003
                                           -0.7450  0.0344  0.0049  0.0064  0.1149
                                           -0.0330 -0.0003 -0.0002 -0.4355  0.0120
                                           -0.0012  0.0033 -0.0026  0.0066  0.0004
                                           -0.0181 -0.0164  0.0021 -0.0034  0.0059
                                            0.0005 -0.0158 -0.0078 -0.0011  0.0006
                                            0.0015  0.0009  0.0007  0.0002 -0.0028
                                           -0.0031  0.0041  0.0002 -0.0019
   598. (0.01243) BD*( 1) N   4 - H  11  
                ( 27.71%)   0.5264* N   4 s( 29.04%)p 2.44( 70.86%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5388 -0.0062  0.0009 -0.0004
                                            0.1472  0.0033 -0.0016  0.0002 -0.7609
                                            0.0034  0.0006  0.0011  0.3286 -0.0009
                                           -0.0008 -0.0007 -0.0073 -0.0016 -0.0008
                                            0.0079 -0.0009 -0.0007 -0.0203 -0.0031
                                           -0.0001 -0.0152 -0.0064 -0.0003 -0.0086
                                           -0.0014  0.0008 -0.0060  0.0010  0.0029
                                           -0.0045 -0.0031  0.0003  0.0040
                ( 72.29%)  -0.8502* H  11 s( 99.83%)p 0.00(  0.17%)d 0.00(  0.00%)
                                            0.9991  0.0025 -0.0003  0.0000  0.0035
                                           -0.0047  0.0002 -0.0362  0.0077  0.0048
                                            0.0164 -0.0049 -0.0014  0.0012  0.0002
                                            0.0022  0.0033  0.0008
   599. (0.06026) BD*( 1) C   5 - C   6  
                ( 49.95%)   0.7068* C   5 s( 26.45%)p 2.77( 73.39%)d 0.01(  0.16%)
                                                  f 0.00(  0.00%)
                                           -0.0003 -0.5143 -0.0042 -0.0011 -0.0004
                                            0.5827 -0.0092 -0.0003  0.0013 -0.3562
                                           -0.0032 -0.0013 -0.0003 -0.5170 -0.0016
                                           -0.0023 -0.0025  0.0218 -0.0024  0.0007
                                            0.0287  0.0010 -0.0008 -0.0157 -0.0020
                                            0.0010 -0.0080  0.0010  0.0001  0.0008
                                           -0.0024  0.0009  0.0000  0.0006 -0.0009
                                           -0.0030  0.0014 -0.0032  0.0011
                ( 50.05%)  -0.7074* C   6 s( 35.56%)p 1.81( 64.40%)d 0.00(  0.04%)
                                                  f 0.00(  0.00%)
                                            0.0001 -0.5954 -0.0338 -0.0021 -0.0010
                                           -0.5802 -0.0214  0.0041  0.0011  0.3903
                                            0.0149 -0.0012  0.0009  0.3925  0.0138
                                           -0.0053 -0.0003 -0.0056  0.0095  0.0007
                                           -0.0048  0.0109  0.0006 -0.0030 -0.0057
                                           -0.0006 -0.0024 -0.0045 -0.0002  0.0042
                                            0.0048 -0.0009 -0.0017  0.0003 -0.0003
                                           -0.0001 -0.0014  0.0009  0.0012
   600. (0.01476) BD*( 1) C   5 - H   9  
                ( 37.70%)   0.6140* C   5 s( 23.90%)p 3.18( 75.98%)d 0.00(  0.11%)
                                                  f 0.00(  0.00%)
                                           -0.0001  0.4886 -0.0168 -0.0010 -0.0005
                                            0.1567  0.0043  0.0003  0.0000  0.5299
                                            0.0275 -0.0005  0.0021 -0.6735  0.0089
                                           -0.0054 -0.0006  0.0015  0.0063 -0.0016
                                           -0.0028 -0.0022 -0.0002 -0.0278 -0.0031
                                            0.0007 -0.0157 -0.0004  0.0005  0.0003
                                            0.0057  0.0012  0.0001  0.0009  0.0017
                                            0.0050 -0.0043  0.0012  0.0000
                ( 62.30%)  -0.7893* H   9 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                            0.9997  0.0015 -0.0001  0.0002 -0.0006
                                            0.0002 -0.0020  0.0215 -0.0029 -0.0024
                                           -0.0062  0.0128  0.0012 -0.0004  0.0009
                                            0.0015 -0.0002  0.0001
   601. (0.00954) BD*( 1) C   5 - H  10  
                ( 37.14%)   0.6094* C   5 s( 25.86%)p 2.86( 74.05%)d 0.00(  0.09%)
                                                  f 0.00(  0.01%)
                                           -0.0003  0.5084 -0.0085  0.0001  0.0001
                                           -0.2773 -0.0172  0.0012  0.0027 -0.7594
                                           -0.0161  0.0004 -0.0016 -0.2937  0.0081
                                            0.0004  0.0023  0.0190 -0.0003  0.0009
                                            0.0064  0.0001  0.0000  0.0115  0.0007
                                            0.0021 -0.0114 -0.0061 -0.0008 -0.0119
                                           -0.0012  0.0012 -0.0003  0.0004  0.0043
                                            0.0047 -0.0034  0.0034  0.0028
                ( 62.86%)  -0.7929* H  10 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                            0.9997  0.0009  0.0001  0.0002 -0.0095
                                            0.0014  0.0013 -0.0157  0.0087  0.0021
                                           -0.0002  0.0083 -0.0008 -0.0010  0.0012
                                           -0.0008  0.0016  0.0016
   602. (0.02216) BD*( 1) C   6 - O   7  
                ( 65.14%)   0.8071* C   6 s( 31.19%)p 2.20( 68.68%)d 0.00(  0.11%)
                                                  f 0.00(  0.02%)
                                            0.0000 -0.5574  0.0355  0.0010  0.0031
                                           -0.1849  0.0055  0.0013 -0.0017 -0.6661
                                            0.0260  0.0049 -0.0037 -0.4549  0.0333
                                            0.0062  0.0001  0.0044 -0.0075 -0.0026
                                            0.0069 -0.0010 -0.0020  0.0134 -0.0214
                                           -0.0024 -0.0156  0.0088  0.0022  0.0007
                                           -0.0005  0.0004  0.0049 -0.0018 -0.0045
                                            0.0063 -0.0063  0.0057  0.0014
                ( 34.86%)  -0.5904* O   7 s( 37.04%)p 1.69( 62.51%)d 0.01(  0.43%)
                                                  f 0.00(  0.02%)
                                           -0.0001 -0.6086  0.0068  0.0053  0.0003
                                            0.2079 -0.0051 -0.0004  0.0002  0.5218
                                           -0.0119  0.0019 -0.0005  0.5561 -0.0129
                                            0.0069 -0.0025 -0.0170 -0.0072  0.0001
                                           -0.0188 -0.0039 -0.0002 -0.0510 -0.0123
                                           -0.0001  0.0200  0.0075  0.0001 -0.0195
                                            0.0020 -0.0004 -0.0031  0.0023  0.0050
                                           -0.0075  0.0064 -0.0048 -0.0031
   603. (0.05641) BD*( 1) C   6 - N   8  
                ( 61.72%)   0.7856* C   6 s( 32.93%)p 2.03( 66.98%)d 0.00(  0.09%)
                                                  f 0.00(  0.00%)
                                            0.0000  0.5737 -0.0139 -0.0028  0.0016
                                           -0.7889  0.0270  0.0024  0.0096 -0.1811
                                            0.0130  0.0023  0.0009 -0.1166 -0.0004
                                           -0.0009 -0.0021 -0.0161 -0.0014  0.0021
                                           -0.0069  0.0013  0.0011 -0.0019 -0.0004
                                           -0.0014 -0.0178  0.0053  0.0020  0.0138
                                           -0.0010 -0.0012  0.0016  0.0033 -0.0003
                                           -0.0013 -0.0025 -0.0009 -0.0043
                ( 38.28%)  -0.6187* N   8 s( 36.98%)p 1.70( 62.82%)d 0.01(  0.19%)
                                                  f 0.00(  0.01%)
                                            0.0000  0.6081  0.0015 -0.0005  0.0002
                                            0.7427 -0.0048 -0.0059 -0.0009  0.2650
                                            0.0027 -0.0004  0.0017  0.0793  0.0001
                                           -0.0002  0.0014  0.0263 -0.0004  0.0001
                                            0.0063 -0.0002  0.0006  0.0051  0.0029
                                           -0.0024  0.0254  0.0046 -0.0010 -0.0202
                                           -0.0025  0.0009 -0.0015 -0.0059 -0.0024
                                            0.0018  0.0051  0.0040  0.0048
   604. (0.33704) BD*( 2) C   6 - N   8  
                ( 73.00%)   0.8544* C   6 s(  0.37%)p99.99( 99.43%)d 0.51(  0.19%)
                                                  f 0.04(  0.01%)
                                            0.0000  0.0587 -0.0153 -0.0007  0.0021
                                            0.0653  0.0007 -0.0008  0.0020 -0.6064
                                           -0.0252 -0.0174 -0.0047  0.7880  0.0137
                                            0.0148  0.0023 -0.0206  0.0153 -0.0036
                                            0.0206 -0.0216  0.0037  0.0006 -0.0067
                                            0.0012 -0.0023 -0.0121  0.0006 -0.0059
                                           -0.0094 -0.0005 -0.0001  0.0012  0.0090
                                            0.0067  0.0028  0.0028 -0.0024
                ( 27.00%)  -0.5196* N   8 s(  0.62%)p99.99( 99.26%)d 0.16(  0.10%)
                                                  f 0.03(  0.02%)
                                            0.0001  0.0789  0.0030  0.0012  0.0003
                                            0.0727  0.0014  0.0002 -0.0003 -0.6180
                                            0.0010 -0.0067 -0.0004  0.7780  0.0009
                                            0.0059  0.0009 -0.0148  0.0010 -0.0002
                                            0.0246 -0.0036  0.0007  0.0086 -0.0008
                                           -0.0004  0.0091 -0.0007 -0.0001 -0.0030
                                            0.0005  0.0004 -0.0015  0.0020  0.0086
                                            0.0093  0.0027  0.0036 -0.0033
   605. (0.01417) BD*( 1) N   8 - H  12  
                ( 28.08%)   0.5299* N   8 s( 27.74%)p 2.60( 72.12%)d 0.00(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0004  0.5267 -0.0075  0.0007 -0.0005
                                           -0.1460  0.0132 -0.0017  0.0004 -0.6350
                                           -0.0003  0.0014  0.0012 -0.5444 -0.0038
                                            0.0024  0.0017  0.0001  0.0035 -0.0002
                                            0.0006  0.0038 -0.0003  0.0318  0.0028
                                           -0.0003 -0.0095 -0.0033 -0.0013  0.0116
                                           -0.0003  0.0006  0.0059 -0.0008 -0.0049
                                            0.0041 -0.0034  0.0022 -0.0014
                ( 71.92%)  -0.8481* H  12 s( 99.84%)p 0.00(  0.16%)d 0.00(  0.00%)
                                            0.9992  0.0028 -0.0005 -0.0001 -0.0056
                                           -0.0008  0.0024 -0.0260  0.0035  0.0033
                                           -0.0288  0.0035  0.0030 -0.0019 -0.0018
                                           -0.0029  0.0027 -0.0014
   606. (0.01100) BD*( 1) N   8 - C  13  
                ( 34.84%)   0.5902* N   8 s( 34.49%)p 1.90( 65.42%)d 0.00(  0.08%)
                                                  f 0.00(  0.01%)
                                           -0.0001  0.5872  0.0090 -0.0004  0.0002
                                           -0.6479  0.0149  0.0039 -0.0015  0.3784
                                            0.0148 -0.0039  0.0010  0.3011  0.0112
                                           -0.0010  0.0014 -0.0152 -0.0031  0.0000
                                           -0.0059 -0.0031  0.0000  0.0168 -0.0014
                                           -0.0011  0.0041  0.0010 -0.0003 -0.0143
                                            0.0014  0.0006 -0.0044  0.0021 -0.0005
                                            0.0010 -0.0050 -0.0019  0.0050
                ( 65.16%)  -0.8072* C  13 s( 22.01%)p 3.53( 77.80%)d 0.01(  0.19%)
                                                  f 0.00(  0.00%)
                                            0.0002  0.4673  0.0411  0.0013 -0.0003
                                            0.6963 -0.0323  0.0024 -0.0058 -0.4406
                                            0.0368  0.0006  0.0013 -0.3102  0.0197
                                           -0.0009  0.0027 -0.0256 -0.0102  0.0007
                                           -0.0189 -0.0077  0.0012  0.0126  0.0041
                                           -0.0005  0.0192  0.0008 -0.0007 -0.0143
                                           -0.0030  0.0003 -0.0002  0.0001  0.0024
                                           -0.0005  0.0033  0.0004 -0.0014
   607. (0.00540) BD*( 1) C  13 - H  14  
                ( 37.34%)   0.6111* C  13 s( 26.30%)p 2.80( 73.55%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5129  0.0041 -0.0006 -0.0003
                                            0.5773  0.0008  0.0007 -0.0014  0.5687
                                            0.0182 -0.0018  0.0013 -0.2801  0.0011
                                            0.0004 -0.0004 -0.0284  0.0012 -0.0005
                                            0.0120 -0.0029  0.0009  0.0118  0.0007
                                            0.0002  0.0066  0.0011 -0.0017  0.0140
                                           -0.0020 -0.0002  0.0012 -0.0009 -0.0030
                                            0.0009 -0.0052 -0.0042  0.0033
                ( 62.66%)  -0.7916* H  14 s( 99.93%)p 0.00(  0.07%)d 0.00(  0.00%)
                                           -0.9997 -0.0004 -0.0002 -0.0001  0.0115
                                           -0.0071  0.0004  0.0212 -0.0016 -0.0013
                                           -0.0045  0.0043 -0.0003  0.0033 -0.0011
                                           -0.0018 -0.0009 -0.0017
   608. (0.00404) BD*( 1) C  13 - H  15  
                ( 38.13%)   0.6175* C  13 s( 25.90%)p 2.86( 73.96%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                           -0.0001 -0.5089  0.0099  0.0010  0.0000
                                           -0.2666 -0.0218  0.0013 -0.0008 -0.5047
                                           -0.0028  0.0002 -0.0005 -0.6429 -0.0013
                                           -0.0007 -0.0015 -0.0153  0.0001  0.0005
                                           -0.0201  0.0010  0.0008 -0.0250  0.0023
                                           -0.0007  0.0034 -0.0003  0.0014 -0.0076
                                           -0.0009 -0.0008  0.0004 -0.0019 -0.0037
                                            0.0010 -0.0060  0.0013  0.0006
                ( 61.87%)  -0.7865* H  15 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0002 -0.0001 -0.0002 -0.0098
                                           -0.0030  0.0030 -0.0146  0.0032  0.0011
                                           -0.0139  0.0054  0.0017  0.0007  0.0013
                                            0.0027  0.0002  0.0009
   609. (0.00796) BD*( 1) C  13 - H  16  
                ( 38.40%)   0.6196* C  13 s( 25.93%)p 2.85( 73.90%)d 0.01(  0.16%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.5092  0.0079  0.0004  0.0001
                                            0.3248 -0.0107  0.0040 -0.0006 -0.4732
                                           -0.0014  0.0002 -0.0007  0.6397  0.0154
                                           -0.0009  0.0025  0.0108 -0.0025  0.0007
                                           -0.0147  0.0002 -0.0010  0.0283 -0.0024
                                            0.0003  0.0080 -0.0012  0.0001 -0.0194
                                            0.0010  0.0012  0.0003  0.0028 -0.0052
                                           -0.0012 -0.0049 -0.0012  0.0014
                ( 61.60%)  -0.7849* H  16 s( 99.92%)p 0.00(  0.08%)d 0.00(  0.00%)
                                           -0.9996 -0.0006 -0.0002 -0.0001 -0.0002
                                           -0.0055  0.0006 -0.0127  0.0065 -0.0003
                                            0.0223 -0.0056 -0.0013 -0.0013  0.0020
                                           -0.0030 -0.0006  0.0022
   610. (0.00434) BD*( 1) C  17 - H  18  
                ( 36.47%)   0.6039* C  17 s( 24.19%)p 3.13( 75.68%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4918  0.0041  0.0008  0.0001
                                           -0.6283  0.0078  0.0011  0.0003 -0.0204
                                           -0.0060 -0.0003  0.0006  0.6010  0.0146
                                            0.0013  0.0006 -0.0021 -0.0003 -0.0002
                                            0.0261  0.0049  0.0008  0.0060 -0.0004
                                           -0.0010 -0.0120  0.0003 -0.0010 -0.0196
                                            0.0003  0.0016 -0.0007 -0.0025 -0.0020
                                            0.0063 -0.0012 -0.0007 -0.0010
                ( 63.53%)  -0.7970* H  18 s( 99.95%)p 0.00(  0.05%)d 0.00(  0.00%)
                                           -0.9998 -0.0004 -0.0002 -0.0001 -0.0096
                                            0.0049  0.0017 -0.0029 -0.0009  0.0000
                                            0.0186  0.0009 -0.0020  0.0000 -0.0030
                                           -0.0002  0.0019  0.0008
   611. (0.00426) BD*( 1) C  17 - H  19  
                ( 37.10%)   0.6091* C  17 s( 24.32%)p 3.11( 75.54%)d 0.01(  0.13%)
                                                  f 0.00(  0.01%)
                                            0.0001 -0.4931  0.0038  0.0014 -0.0001
                                           -0.1952  0.0135  0.0019  0.0005 -0.5694
                                           -0.0127  0.0001  0.0004 -0.6267  0.0016
                                            0.0008 -0.0010  0.0006 -0.0017 -0.0022
                                           -0.0036  0.0002 -0.0010 -0.0323 -0.0011
                                           -0.0004  0.0157  0.0027 -0.0008 -0.0030
                                           -0.0026 -0.0009  0.0005 -0.0031 -0.0027
                                            0.0054 -0.0023  0.0008 -0.0010
                ( 62.90%)  -0.7931* H  19 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                           -0.9997 -0.0005 -0.0002 -0.0001  0.0038
                                            0.0048  0.0006 -0.0185 -0.0004  0.0014
                                           -0.0133  0.0023  0.0019  0.0005  0.0012
                                            0.0030 -0.0010  0.0009
   612. (0.00292) BD*( 1) C  17 - H  20  
                ( 37.87%)   0.6154* C  17 s( 25.21%)p 2.96( 74.64%)d 0.01(  0.14%)
                                                  f 0.00(  0.01%)
                                           -0.0002  0.5021 -0.0020 -0.0005  0.0000
                                           -0.0428 -0.0194  0.0009 -0.0001 -0.7932
                                           -0.0051  0.0011  0.0010  0.3391 -0.0061
                                            0.0006  0.0000  0.0153  0.0008 -0.0028
                                           -0.0028 -0.0019  0.0004 -0.0195  0.0002
                                           -0.0015 -0.0224 -0.0025 -0.0015 -0.0162
                                            0.0017  0.0006 -0.0012  0.0017  0.0017
                                           -0.0060  0.0012 -0.0003  0.0033
                ( 62.13%)  -0.7882* H  20 s( 99.94%)p 0.00(  0.06%)d 0.00(  0.00%)
                                            0.9997  0.0001  0.0003  0.0000 -0.0123
                                           -0.0044  0.0012 -0.0178  0.0063  0.0029
                                            0.0033 -0.0046 -0.0008 -0.0002 -0.0003
                                            0.0027  0.0023  0.0013


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1)Zn   1 - O   7    66.9  240.7     --     --    --      47.1  269.5 149.0
     2. BD (   1) C   2 - O   3   110.1   98.6    96.8  107.1  15.6     57.3  267.8  15.8
     3. BD (   2) C   2 - O   3   110.1   98.6   154.8  341.9  82.4    134.2  324.6  76.8
     4. BD (   1) C   2 - N   4    94.5  225.2    99.4  223.1   5.3     90.0   44.3   4.5
     5. BD (   1) C   2 - C  17    64.7  342.7    60.7  344.4   4.3    114.7  164.5   1.7
     6. BD (   1) N   4 - C   5   118.7  170.6   116.0  169.0   3.1     59.1  353.4   3.2
     8. BD (   1) C   5 - C   6    56.2  146.6    52.3  147.9   4.0    119.1  325.8   4.7
     9. BD (   1) C   5 - H   9   140.1   76.2   139.1   73.9   1.8      --     --    --
    10. BD (   1) C   5 - H  10   110.5  249.6   108.8  249.5   1.6      --     --    --
    11. BD (   1) C   6 - O   7    52.7   71.2    58.0   74.3   5.9    134.9  248.4   7.8
    12. BD (   1) C   6 - N   8    97.8  197.4    98.9  192.4   5.1     84.1   20.2   3.3
    13. BD (   2) C   6 - N   8    97.8  197.4    38.7  275.9  89.0     38.7  276.7  90.5
    14. BD (   1) N   8 - H  12   132.1  256.1   130.1  258.0   2.5      --     --    --
    15. BD (   1) N   8 - C  13    69.3  148.1    67.1  148.3   2.2      --     --    --
    16. BD (   1) C  13 - H  14    70.2  223.8    71.3  225.5   1.9      --     --    --
    17. BD (   1) C  13 - H  15    41.4   63.1    42.1   60.5   1.9      --     --    --
    18. BD (   1) C  13 - H  16   136.9  124.5   139.0  123.8   2.1      --     --    --
    19. BD (   1) C  17 - H  18   133.3    2.3   134.9    2.4   1.6      --     --    --
    20. BD (   1) C  17 - H  19    44.5   70.7    44.2   72.9   1.6      --     --    --
    21. BD (   1) C  17 - H  20    66.6  268.5    67.3  265.6   2.8      --     --    --
    48. LP (   1) O   3             --     --    100.7   75.3   --       --     --    --
    49. LP (   2) O   3             --     --    124.0  188.3   --       --     --    --
    50. LP (   1) N   4             --     --     29.2  137.8   --       --     --    --
    51. LP (   1) O   7             --     --     43.3   86.3   --       --     --    --
    52. LP (   2) O   7             --     --     97.8  353.9   --       --     --    --
   592. BD*(   1)Zn   1 - O   7    66.9  240.7     --     --    --      47.1  269.5 149.0
   594. BD*(   2) C   2 - O   3   110.1   98.6   154.8  341.9  82.4    134.2  324.6  76.8
   604. BD*(   2) C   6 - N   8    97.8  197.4    38.7  275.9  89.0     38.7  276.7  90.5


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1)Zn   1 - O   7        /252. RY*(   1) C   6                    1.81    1.44    0.049
   1. BD (   1)Zn   1 - O   7        /254. RY*(   3) C   6                    1.16    2.10    0.047
   1. BD (   1)Zn   1 - O   7        /255. RY*(   4) C   6                    1.25    2.17    0.050
   1. BD (   1)Zn   1 - O   7        /592. BD*(   1)Zn   1 - O   7            1.42    0.17    0.014
   1. BD (   1)Zn   1 - O   7        /594. BD*(   2) C   2 - O   3            0.60    0.35    0.013
   1. BD (   1)Zn   1 - O   7        /602. BD*(   1) C   6 - O   7            0.85    0.81    0.025
   1. BD (   1)Zn   1 - O   7        /604. BD*(   2) C   6 - N   8           69.40    0.30    0.131
   2. BD (   1) C   2 - O   3        /116. RY*(   1) C   2                    1.17    2.10    0.044
   2. BD (   1) C   2 - O   3        /507. RY*(   1) C  17                    0.63    2.19    0.033
   2. BD (   1) C   2 - O   3        /594. BD*(   2) C   2 - O   3            1.40    1.01    0.037
   2. BD (   1) C   2 - O   3        /596. BD*(   1) C   2 - C  17            0.70    1.40    0.028
   2. BD (   1) C   2 - O   3        /598. BD*(   1) N   4 - H  11            1.40    1.43    0.040
   3. BD (   2) C   2 - O   3        / 45. LP*(   6)Zn   1                    1.55    0.64    0.028
   3. BD (   2) C   2 - O   3        /592. BD*(   1)Zn   1 - O   7            3.65    0.23    0.027
   3. BD (   2) C   2 - O   3        /593. BD*(   1) C   2 - O   3            0.90    0.88    0.025
   3. BD (   2) C   2 - O   3        /594. BD*(   2) C   2 - O   3            1.86    0.41    0.027
   3. BD (   2) C   2 - O   3        /610. BD*(   1) C  17 - H  18            0.53    0.86    0.019
   4. BD (   1) C   2 - N   4        /218. RY*(   1) C   5                    1.27    2.05    0.046
   4. BD (   1) C   2 - N   4        /219. RY*(   2) C   5                    1.02    1.74    0.038
   4. BD (   1) C   2 - N   4        /507. RY*(   1) C  17                    0.84    2.02    0.037
   4. BD (   1) C   2 - N   4        /597. BD*(   1) N   4 - C   5            0.66    1.17    0.025
   5. BD (   1) C   2 - C  17        /150. RY*(   1) O   3                    1.02    1.22    0.032
   5. BD (   1) C   2 - C  17        /185. RY*(   2) N   4                    1.03    1.85    0.039
   5. BD (   1) C   2 - C  17        /593. BD*(   1) C   2 - O   3            0.64    1.10    0.024
   5. BD (   1) C   2 - C  17        /597. BD*(   1) N   4 - C   5            4.47    0.96    0.059
   6. BD (   1) N   4 - C   5        /116. RY*(   1) C   2                    1.86    1.84    0.052
   6. BD (   1) N   4 - C   5        /120. RY*(   5) C   2                    0.68    2.46    0.037
   6. BD (   1) N   4 - C   5        /595. BD*(   1) C   2 - N   4            0.74    1.22    0.027
   6. BD (   1) N   4 - C   5        /596. BD*(   1) C   2 - C  17            2.10    1.15    0.044
   6. BD (   1) N   4 - C   5        /603. BD*(   1) C   6 - N   8            1.28    1.22    0.036
   7. BD (   1) N   4 - H  11        /118. RY*(   3) C   2                    0.51    2.55    0.032
   7. BD (   1) N   4 - H  11        /119. RY*(   4) C   2                    1.93    2.12    0.057
   7. BD (   1) N   4 - H  11        /218. RY*(   1) C   5                    1.22    1.87    0.043
   7. BD (   1) N   4 - H  11        /593. BD*(   1) C   2 - O   3            4.85    1.14    0.067
   7. BD (   1) N   4 - H  11        /594. BD*(   2) C   2 - O   3            0.67    0.67    0.021
   7. BD (   1) N   4 - H  11        /600. BD*(   1) C   5 - H   9            0.83    1.05    0.026
   7. BD (   1) N   4 - H  11        /601. BD*(   1) C   5 - H  10            0.68    1.07    0.024
   8. BD (   1) C   5 - C   6        /184. RY*(   1) N   4                    1.08    1.58    0.037
   8. BD (   1) C   5 - C   6        /286. RY*(   1) O   7                    1.17    1.45    0.037
   8. BD (   1) C   5 - C   6        /320. RY*(   1) N   8                    1.38    1.87    0.046
   8. BD (   1) C   5 - C   6        /592. BD*(   1)Zn   1 - O   7            0.51    0.48    0.015
   8. BD (   1) C   5 - C   6        /595. BD*(   1) C   2 - N   4            0.58    1.12    0.023
   8. BD (   1) C   5 - C   6        /606. BD*(   1) N   8 - C  13            4.20    0.98    0.058
   9. BD (   1) C   5 - H   9        /598. BD*(   1) N   4 - H  11            2.45    0.94    0.043
   9. BD (   1) C   5 - H   9        /604. BD*(   2) C   6 - N   8            8.35    0.47    0.061
  10. BD (   1) C   5 - H  10        /595. BD*(   1) C   2 - N   4            3.01    0.99    0.049
  10. BD (   1) C   5 - H  10        /602. BD*(   1) C   6 - O   7            4.90    0.99    0.062
  11. BD (   1) C   6 - O   7        / 55. RY*(   3)Zn   1                    0.53    1.56    0.026
  11. BD (   1) C   6 - O   7        /218. RY*(   1) C   5                    0.74    2.23    0.036
  11. BD (   1) C   6 - O   7        /252. RY*(   1) C   6                    1.18    2.13    0.045
  11. BD (   1) C   6 - O   7        /320. RY*(   1) N   8                    0.54    2.25    0.031
  11. BD (   1) C   6 - O   7        /592. BD*(   1)Zn   1 - O   7            0.76    0.85    0.024
  11. BD (   1) C   6 - O   7        /603. BD*(   1) C   6 - N   8            0.76    1.49    0.030
  11. BD (   1) C   6 - O   7        /605. BD*(   1) N   8 - H  12            1.37    1.43    0.040
  12. BD (   1) C   6 - N   8        /218. RY*(   1) C   5                    0.80    2.08    0.037
  12. BD (   1) C   6 - N   8        /422. RY*(   1) C  13                    0.60    2.06    0.031
  12. BD (   1) C   6 - N   8        /424. RY*(   3) C  13                    1.03    2.15    0.042
  12. BD (   1) C   6 - N   8        /597. BD*(   1) N   4 - C   5            0.60    1.20    0.024
  12. BD (   1) C   6 - N   8        /602. BD*(   1) C   6 - O   7            0.68    1.34    0.027
  12. BD (   1) C   6 - N   8        /606. BD*(   1) N   8 - C  13            0.59    1.20    0.024
  13. BD (   2) C   6 - N   8        /423. RY*(   2) C  13                    1.26    1.63    0.041
  13. BD (   2) C   6 - N   8        /592. BD*(   1)Zn   1 - O   7            5.24    0.19    0.029
  13. BD (   2) C   6 - N   8        /597. BD*(   1) N   4 - C   5            1.44    0.70    0.029
  13. BD (   2) C   6 - N   8        /600. BD*(   1) C   5 - H   9            1.42    0.75    0.030
  13. BD (   2) C   6 - N   8        /602. BD*(   1) C   6 - O   7            0.56    0.83    0.020
  13. BD (   2) C   6 - N   8        /604. BD*(   2) C   6 - N   8            0.63    0.32    0.014
  13. BD (   2) C   6 - N   8        /607. BD*(   1) C  13 - H  14            1.60    0.81    0.033
  13. BD (   2) C   6 - N   8        /609. BD*(   1) C  13 - H  16            2.95    0.80    0.044
  14. BD (   1) N   8 - H  12        /253. RY*(   2) C   6                    1.02    2.49    0.045
  14. BD (   1) N   8 - H  12        /254. RY*(   3) C   6                    1.07    2.43    0.046
  14. BD (   1) N   8 - H  12        /422. RY*(   1) C  13                    0.95    1.86    0.038
  14. BD (   1) N   8 - H  12        /602. BD*(   1) C   6 - O   7            6.44    1.14    0.076
  14. BD (   1) N   8 - H  12        /608. BD*(   1) C  13 - H  15            0.88    1.11    0.028
  15. BD (   1) N   8 - C  13        /252. RY*(   1) C   6                    1.42    1.84    0.046
  15. BD (   1) N   8 - C  13        /256. RY*(   5) C   6                    0.95    2.43    0.043
  15. BD (   1) N   8 - C  13        /599. BD*(   1) C   5 - C   6            2.63    1.08    0.048
  15. BD (   1) N   8 - C  13        /603. BD*(   1) C   6 - N   8            0.96    1.20    0.031
  16. BD (   1) C  13 - H  14        /603. BD*(   1) C   6 - N   8            2.94    0.95    0.048
  16. BD (   1) C  13 - H  14        /604. BD*(   2) C   6 - N   8            1.06    0.43    0.021
  17. BD (   1) C  13 - H  15        /605. BD*(   1) N   8 - H  12            3.35    0.89    0.049
  18. BD (   1) C  13 - H  16        /321. RY*(   2) N   8                    0.58    1.40    0.026
  18. BD (   1) C  13 - H  16        /603. BD*(   1) C   6 - N   8            0.85    0.95    0.026
  18. BD (   1) C  13 - H  16        /604. BD*(   2) C   6 - N   8            3.45    0.44    0.038
  19. BD (   1) C  17 - H  18        /594. BD*(   2) C   2 - O   3            7.77    0.46    0.059
  19. BD (   1) C  17 - H  18        /595. BD*(   1) C   2 - N   4            1.06    0.92    0.028
  20. BD (   1) C  17 - H  19        /594. BD*(   2) C   2 - O   3            2.85    0.46    0.036
  20. BD (   1) C  17 - H  19        /595. BD*(   1) C   2 - N   4            2.47    0.92    0.043
  21. BD (   1) C  17 - H  20        /593. BD*(   1) C   2 - O   3            5.63    0.95    0.065
  21. BD (   1) C  17 - H  20        /594. BD*(   2) C   2 - O   3            0.59    0.47    0.016
  21. BD (   1) C  17 - H  20        /595. BD*(   1) C   2 - N   4            0.63    0.93    0.022
  31. CR (   1) C   2                /187. RY*(   4) N   4                    0.64   11.67    0.077
  31. CR (   1) C   2                /508. RY*(   2) C  17                    0.54   11.89    0.072
  31. CR (   1) C   2                /597. BD*(   1) N   4 - C   5            1.13   10.50    0.098
  32. CR (   1) O   3                /116. RY*(   1) C   2                    5.46   19.99    0.296
  33. CR (   1) N   4                /116. RY*(   1) C   2                    0.59   15.27    0.085
  33. CR (   1) N   4                /118. RY*(   3) C   2                    0.86   16.08    0.105
  33. CR (   1) N   4                /119. RY*(   4) C   2                    1.52   15.65    0.138
  33. CR (   1) N   4                /120. RY*(   5) C   2                    0.53   15.89    0.082
  33. CR (   1) N   4                /219. RY*(   2) C   5                    1.22   15.08    0.121
  33. CR (   1) N   4                /390. RY*(   3) H  11                    0.85   16.25    0.105
  34. CR (   1) C   5                /253. RY*(   2) C   6                    0.51   11.91    0.070
  34. CR (   1) C   5                /354. RY*(   1) H   9                    0.59   11.56    0.074
  34. CR (   1) C   5                /595. BD*(   1) C   2 - N   4            0.69   10.55    0.077
  34. CR (   1) C   5                /602. BD*(   1) C   6 - O   7            0.52   10.56    0.067
  35. CR (   1) C   6                /606. BD*(   1) N   8 - C  13            1.12   10.51    0.097
  36. CR (   1) O   7                /252. RY*(   1) C   6                    5.15   20.01    0.288
  37. CR (   1) N   8                /252. RY*(   1) C   6                    0.56   15.30    0.083
  37. CR (   1) N   8                /253. RY*(   2) C   6                    2.00   16.02    0.160
  37. CR (   1) N   8                /256. RY*(   5) C   6                    0.60   15.90    0.087
  37. CR (   1) N   8                /406. RY*(   2) H  12                    0.66   16.14    0.092
  37. CR (   1) N   8                /424. RY*(   3) C  13                    1.19   15.48    0.121
  37. CR (   1) N   8                /602. BD*(   1) C   6 - O   7            0.69   14.67    0.090
  38. CR (   1) C  13                /457. RY*(   2) H  14                    0.84   11.90    0.089
  38. CR (   1) C  13                /473. RY*(   1) H  15                    0.55   11.14    0.070
  38. CR (   1) C  13                /491. RY*(   2) H  16                    0.58   12.13    0.075
  38. CR (   1) C  13                /603. BD*(   1) C   6 - N   8            0.73   10.50    0.079
  38. CR (   1) C  13                /606. BD*(   1) N   8 - C  13            0.68   10.36    0.075
  39. CR (   1) C  17                /119. RY*(   4) C   2                    0.75   11.45    0.083
  39. CR (   1) C  17                /541. RY*(   1) H  18                    0.75   11.30    0.082
  39. CR (   1) C  17                /558. RY*(   1) H  19                    0.72   11.37    0.081
  39. CR (   1) C  17                /593. BD*(   1) C   2 - O   3            0.69   10.47    0.076
  48. LP (   1) O   3                / 45. LP*(   6)Zn   1                    2.96    0.94    0.047
  48. LP (   1) O   3                / 46. LP*(   7)Zn   1                    0.66    0.86    0.021
  48. LP (   1) O   3                /116. RY*(   1) C   2                   11.89    1.79    0.131
  48. LP (   1) O   3                /117. RY*(   2) C   2                    0.67    2.73    0.039
  48. LP (   1) O   3                /592. BD*(   1)Zn   1 - O   7            2.61    0.53    0.035
  48. LP (   1) O   3                /594. BD*(   2) C   2 - O   3            1.72    0.71    0.034
  48. LP (   1) O   3                /595. BD*(   1) C   2 - N   4            4.42    1.16    0.065
  49. LP (   2) O   3                / 45. LP*(   6)Zn   1                    1.37    0.56    0.026
  49. LP (   2) O   3                /116. RY*(   1) C   2                    1.54    1.42    0.044
  49. LP (   2) O   3                /117. RY*(   2) C   2                    2.12    2.36    0.066
  49. LP (   2) O   3                /118. RY*(   3) C   2                    1.21    2.22    0.049
  49. LP (   2) O   3                /119. RY*(   4) C   2                    0.51    1.79    0.028
  49. LP (   2) O   3                /592. BD*(   1)Zn   1 - O   7            7.15    0.15    0.030
  49. LP (   2) O   3                /594. BD*(   2) C   2 - O   3            3.68    0.34    0.033
  49. LP (   2) O   3                /595. BD*(   1) C   2 - N   4           12.41    0.79    0.092
  49. LP (   2) O   3                /596. BD*(   1) C   2 - C  17           13.71    0.72    0.093
  50. LP (   1) N   4                /118. RY*(   3) C   2                    0.54    2.15    0.034
  50. LP (   1) N   4                /123. RY*(   8) C   2                    0.89    1.50    0.036
  50. LP (   1) N   4                /220. RY*(   3) C   5                    0.87    2.05    0.042
  50. LP (   1) N   4                /389. RY*(   2) H  11                    0.76    1.97    0.038
  50. LP (   1) N   4                /593. BD*(   1) C   2 - O   3            0.83    0.74    0.024
  50. LP (   1) N   4                /594. BD*(   2) C   2 - O   3           72.56    0.26    0.124
  50. LP (   1) N   4                /595. BD*(   1) C   2 - N   4            0.58    0.72    0.020
  50. LP (   1) N   4                /599. BD*(   1) C   5 - C   6            7.32    0.60    0.064
  50. LP (   1) N   4                /600. BD*(   1) C   5 - H   9            1.99    0.64    0.035
  50. LP (   1) N   4                /601. BD*(   1) C   5 - H  10            1.19    0.66    0.028
  50. LP (   1) N   4                /604. BD*(   2) C   6 - N   8            0.87    0.21    0.012
  51. LP (   1) O   7                / 46. LP*(   7)Zn   1                    2.02    0.91    0.038
  51. LP (   1) O   7                /252. RY*(   1) C   6                   12.34    1.85    0.136
  51. LP (   1) O   7                /255. RY*(   4) C   6                    0.66    2.58    0.037
  51. LP (   1) O   7                /592. BD*(   1)Zn   1 - O   7            2.38    0.57    0.035
  51. LP (   1) O   7                /599. BD*(   1) C   5 - C   6            3.09    1.09    0.052
  51. LP (   1) O   7                /604. BD*(   2) C   6 - N   8            1.10    0.70    0.027
  52. LP (   2) O   7                / 46. LP*(   7)Zn   1                    1.35    0.48    0.023
  52. LP (   2) O   7                /252. RY*(   1) C   6                    1.28    1.42    0.039
  52. LP (   2) O   7                /253. RY*(   2) C   6                    2.11    2.14    0.061
  52. LP (   2) O   7                /254. RY*(   3) C   6                    1.66    2.08    0.054
  52. LP (   2) O   7                /592. BD*(   1)Zn   1 - O   7            3.71    0.14    0.022
  52. LP (   2) O   7                /599. BD*(   1) C   5 - C   6           11.98    0.66    0.080
  52. LP (   2) O   7                /603. BD*(   1) C   6 - N   8           19.35    0.79    0.112
 592. BD*(   1)Zn   1 - O   7        / 45. LP*(   6)Zn   1                    2.11    0.41    0.069
 592. BD*(   1)Zn   1 - O   7        / 46. LP*(   7)Zn   1                    3.89    0.34    0.087
 592. BD*(   1)Zn   1 - O   7        / 53. RY*(   1)Zn   1                    1.87    0.92    0.101
 592. BD*(   1)Zn   1 - O   7        /594. BD*(   2) C   2 - O   3            1.76    0.18    0.028
 592. BD*(   1)Zn   1 - O   7        /602. BD*(   1) C   6 - O   7            0.84    0.64    0.055
 592. BD*(   1)Zn   1 - O   7        /604. BD*(   2) C   6 - N   8            6.34    0.13    0.047
 594. BD*(   2) C   2 - O   3        /116. RY*(   1) C   2                    1.60    1.08    0.083
 594. BD*(   2) C   2 - O   3        /117. RY*(   2) C   2                    1.13    2.02    0.096
 594. BD*(   2) C   2 - O   3        /118. RY*(   3) C   2                    1.49    1.88    0.107
 594. BD*(   2) C   2 - O   3        /119. RY*(   4) C   2                    0.56    1.46    0.058
 594. BD*(   2) C   2 - O   3        /152. RY*(   3) O   3                    0.69    0.75    0.046
 594. BD*(   2) C   2 - O   3        /593. BD*(   1) C   2 - O   3            6.38    0.47    0.107
 594. BD*(   2) C   2 - O   3        /610. BD*(   1) C  17 - H  18            1.90    0.45    0.059
 594. BD*(   2) C   2 - O   3        /611. BD*(   1) C  17 - H  19            0.77    0.45    0.038
 604. BD*(   2) C   6 - N   8        /259. RY*(   8) C   6                    0.85    1.84    0.086
 604. BD*(   2) C   6 - N   8        /597. BD*(   1) N   4 - C   5            0.84    0.38    0.038
 604. BD*(   2) C   6 - N   8        /600. BD*(   1) C   5 - H   9            1.16    0.43    0.048
 604. BD*(   2) C   6 - N   8        /609. BD*(   1) C  13 - H  16            0.55    0.48    0.035


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C5H10N2O2Zn)
     1. BD (   1)Zn   1 - O   7          1.73515    -0.65230  604(v),252(v),255(v),592(g)
                                                    254(v),602(g),594(r)
     2. BD (   1) C   2 - O   3          1.99286    -1.31541  594(g),598(v),116(g),596(g)
                                                    507(v)
     3. BD (   2) C   2 - O   3          1.92450    -0.71333  592(r),594(g),45(r),593(g)
                                                    610(v)
     4. BD (   1) C   2 - N   4          1.99044    -1.14648  218(v),219(v),507(v),597(g)
     5. BD (   1) C   2 - C  17          1.96177    -0.93277  597(v),185(v),150(v),593(g)
     6. BD (   1) N   4 - C   5          1.98619    -1.06477  596(v),116(v),603(v),595(g)
                                                    120(v)
     7. BD (   1) N   4 - H  11          1.98387    -0.96965  593(v),119(v),218(v),600(v)
                                                    594(v),601(v),118(v)
     8. BD (   1) C   5 - C   6          1.97572    -0.96110  606(v),320(v),286(v),184(v)
                                                    595(v),592(v)
     9. BD (   1) C   5 - H   9          1.95769    -0.82885  604(v),598(v)
    10. BD (   1) C   5 - H  10          1.97464    -0.83365  602(v),595(v)
    11. BD (   1) C   6 - O   7          1.99327    -1.33292  605(v),252(g),592(g),603(g)
                                                    218(v),320(v),55(v)
    12. BD (   1) C   6 - N   8          1.99164    -1.17870  424(v),218(v),602(g),597(v)
                                                    422(v),606(g)
    13. BD (   2) C   6 - N   8          1.92415    -0.67268  592(v),609(v),607(v),597(v)
                                                    600(v),423(v),604(g),602(g)
    14. BD (   1) N   8 - H  12          1.98188    -0.97830  602(v),254(v),253(v),422(v)
                                                    608(v)
    15. BD (   1) N   8 - C  13          1.99017    -1.04421  599(v),252(v),603(g),256(v)
    16. BD (   1) C  13 - H  14          1.97806    -0.78721  603(v),604(v)
    17. BD (   1) C  13 - H  15          1.98833    -0.79175  605(v)
    18. BD (   1) C  13 - H  16          1.96882    -0.79183  604(v),603(v),321(v)
    19. BD (   1) C  17 - H  18          1.95803    -0.76558  594(v),595(v)
    20. BD (   1) C  17 - H  19          1.96696    -0.76788  594(v),595(v)
    21. BD (   1) C  17 - H  20          1.97521    -0.77637  593(v),594(v),595(v)
    22. CR (   1)Zn   1                  2.00000  -347.31690   
    23. CR (   2)Zn   1                  2.00000   -41.57707   
    24. CR (   3)Zn   1                  1.99986    -6.65177   
    25. CR (   4)Zn   1                  2.00000   -37.55543   
    26. CR (   5)Zn   1                  1.99994    -3.72036   
    27. CR (   6)Zn   1                  2.00000   -37.55510   
    28. CR (   7)Zn   1                  1.99984    -3.71936   
    29. CR (   8)Zn   1                  2.00000   -37.55644   
    30. CR (   9)Zn   1                  1.99997    -3.72298   
    31. CR (   1) C   2                  1.99936   -10.47513  597(v),187(v),508(v)
    32. CR (   1) O   3                  1.99970   -19.21050  116(v)
    33. CR (   1) N   4                  1.99928   -14.49512  119(v),219(v),118(v),390(v)
                                                    116(v),120(v)
    34. CR (   1) C   5                  1.99912   -10.39717  595(v),354(v),602(v),253(v)
    35. CR (   1) C   6                  1.99929   -10.48801  606(v)
    36. CR (   1) O   7                  1.99973   -19.22205  252(v)
    37. CR (   1) N   8                  1.99928   -14.51145  253(v),424(v),602(v),406(v)
                                                    256(v),252(v)
    38. CR (   1) C  13                  1.99927   -10.33989  457(v),603(v),606(g),491(v)
                                                    473(v)
    39. CR (   1) C  17                  1.99918   -10.29660  541(v),119(v),558(v),593(v)
    40. LP (   1)Zn   1                  1.99994    -0.93484   
    41. LP (   2)Zn   1                  1.99993    -0.93479   
    42. LP (   3)Zn   1                  1.99985    -0.93173   
    43. LP (   4)Zn   1                  1.99978    -0.93538   
    44. LP (   5)Zn   1                  1.99900    -0.93118   
    45. LP*(   6)Zn   1                  0.02774    -0.07505   
    46. LP*(   7)Zn   1                  0.01166    -0.14757   
    47. LP*(   8)Zn   1                  0.00601    -0.18448   
    48. LP (   1) O   3                  1.96825    -1.01056  116(v),595(v),45(r),592(r)
                                                    594(g),117(v),46(r)
    49. LP (   2) O   3                  1.80852    -0.63895  596(v),595(v),592(r),594(g)
                                                    117(v),116(v),45(r),118(v)
                                                    119(v)
    50. LP (   1) N   4                  1.62463    -0.56749  594(v),599(v),600(v),601(v)
                                                    123(v),220(v),593(v),389(v)
                                                    604(r),595(g),118(v)
    51. LP (   1) O   7                  1.96341    -1.05606  252(v),599(v),592(g),46(v)
                                                    604(v),255(v)
    52. LP (   2) O   7                  1.89879    -0.62921  603(v),599(v),592(g),253(v)
                                                    254(v),46(v),252(v)
    53. RY*(   1)Zn   1                  0.00173     0.43074   
    54. RY*(   2)Zn   1                  0.00118     0.43963   
    55. RY*(   3)Zn   1                  0.00108     0.22969   
    56. RY*(   4)Zn   1                  0.00033     0.62871   
    57. RY*(   5)Zn   1                  0.00022     0.58154   
    58. RY*(   6)Zn   1                  0.00006     1.17416   
    59. RY*(   7)Zn   1                  0.00003     0.62935   
    60. RY*(   8)Zn   1                  0.00004     1.17847   
    61. RY*(   9)Zn   1                  0.00000   597.35884   
    62. RY*(  10)Zn   1                  0.00000   536.70162   
    63. RY*(  11)Zn   1                  0.00000     2.27142   
    64. RY*(  12)Zn   1                  0.00000    14.04026   
    65. RY*(  13)Zn   1                  0.00000    39.59117   
    66. RY*(  14)Zn   1                  0.00000     6.56543   
    67. RY*(  15)Zn   1                  0.00000    60.61234   
    68. RY*(  16)Zn   1                  0.00000     1.95055   
    69. RY*(  17)Zn   1                  0.00000    13.97344   
    70. RY*(  18)Zn   1                  0.00000    39.59014   
    71. RY*(  19)Zn   1                  0.00001     1.03376   
    72. RY*(  20)Zn   1                  0.00000     1.59148   
    73. RY*(  21)Zn   1                  0.00000     7.43241   
    74. RY*(  22)Zn   1                  0.00001     1.33992   
    75. RY*(  23)Zn   1                  0.00000     1.50447   
    76. RY*(  24)Zn   1                  0.00000     7.41158   
    77. RY*(  25)Zn   1                  0.00001     0.75933   
    78. RY*(  26)Zn   1                  0.00000     1.49526   
    79. RY*(  27)Zn   1                  0.00000     7.43860   
    80. RY*(  28)Zn   1                  0.00000     2.25998   
    81. RY*(  29)Zn   1                  0.00000     1.60043   
    82. RY*(  30)Zn   1                  0.00000     7.46665   
    83. RY*(  31)Zn   1                  0.00000    14.04952   
    84. RY*(  32)Zn   1                  0.00000     1.48312   
    85. RY*(  33)Zn   1                  0.00000     7.44116   
    86. RY*(  34)Zn   1                  0.00000     1.26329   
    87. RY*(  35)Zn   1                  0.00000     4.82625   
    88. RY*(  36)Zn   1                  0.00000    14.75667   
    89. RY*(  37)Zn   1                  0.00000     1.25385   
    90. RY*(  38)Zn   1                  0.00000     4.82371   
    91. RY*(  39)Zn   1                  0.00000    14.75507   
    92. RY*(  40)Zn   1                  0.00000     1.27748   
    93. RY*(  41)Zn   1                  0.00000     4.84574   
    94. RY*(  42)Zn   1                  0.00000    14.75841   
    95. RY*(  43)Zn   1                  0.00000     1.28542   
    96. RY*(  44)Zn   1                  0.00000     4.83086   
    97. RY*(  45)Zn   1                  0.00000    14.76100   
    98. RY*(  46)Zn   1                  0.00000     1.28549   
    99. RY*(  47)Zn   1                  0.00000     4.89704   
   100. RY*(  48)Zn   1                  0.00000    14.76143   
   101. RY*(  49)Zn   1                  0.00000    39.59185   
   102. RY*(  50)Zn   1                  0.00000     4.91395   
   103. RY*(  51)Zn   1                  0.00000    14.79119   
   104. RY*(  52)Zn   1                  0.00000     1.21430   
   105. RY*(  53)Zn   1                  0.00000     4.89515   
   106. RY*(  54)Zn   1                  0.00000    14.78072   
   107. RY*(  55)Zn   1                  0.00000     6.30757   
   108. RY*(  56)Zn   1                  0.00000     6.30724   
   109. RY*(  57)Zn   1                  0.00000     6.30984   
   110. RY*(  58)Zn   1                  0.00000     6.30663   
   111. RY*(  59)Zn   1                  0.00000     6.31200   
   112. RY*(  60)Zn   1                  0.00000     6.31590   
   113. RY*(  61)Zn   1                  0.00000     6.31076   
   114. RY*(  62)Zn   1                  0.00000     6.31088   
   115. RY*(  63)Zn   1                  0.00000     6.31124   
   116. RY*(   1) C   2                  0.01286     0.77974   
   117. RY*(   2) C   2                  0.00588     1.71910   
   118. RY*(   3) C   2                  0.00493     1.57991   
   119. RY*(   4) C   2                  0.00370     1.15414   
   120. RY*(   5) C   2                  0.00121     1.39120   
   121. RY*(   6) C   2                  0.00089     1.73645   
   122. RY*(   7) C   2                  0.00050     1.67213   
   123. RY*(   8) C   2                  0.00026     0.93579   
   124. RY*(   9) C   2                  0.00020     2.50104   
   125. RY*(  10) C   2                  0.00014     2.19818   
   126. RY*(  11) C   2                  0.00007     1.54931   
   127. RY*(  12) C   2                  0.00008     1.01306   
   128. RY*(  13) C   2                  0.00004     5.19567   
   129. RY*(  14) C   2                  0.00003     2.31087   
   130. RY*(  15) C   2                  0.00000     7.22685   
   131. RY*(  16) C   2                  0.00001     1.20013   
   132. RY*(  17) C   2                  0.00001     2.57803   
   133. RY*(  18) C   2                  0.00000     7.03177   
   134. RY*(  19) C   2                  0.00000     9.11691   
   135. RY*(  20) C   2                  0.00000     1.40875   
   136. RY*(  21) C   2                  0.00000     6.93078   
   137. RY*(  22) C   2                  0.00001     1.12222   
   138. RY*(  23) C   2                  0.00000     2.71875   
   139. RY*(  24) C   2                  0.00000     7.25713   
   140. RY*(  25) C   2                  0.00000     3.96291   
   141. RY*(  26) C   2                  0.00000     5.38063   
   142. RY*(  27) C   2                  0.00000     6.89550   
   143. RY*(  28) C   2                  0.00000     3.18144   
   144. RY*(  29) C   2                  0.00000     3.29949   
   145. RY*(  30) C   2                  0.00000     3.29041   
   146. RY*(  31) C   2                  0.00000     3.61636   
   147. RY*(  32) C   2                  0.00000     3.50592   
   148. RY*(  33) C   2                  0.00000     3.75419   
   149. RY*(  34) C   2                  0.00000     3.82686   
   150. RY*(   1) O   3                  0.00383     0.28730   
   151. RY*(   2) O   3                  0.00154     0.44016   
   152. RY*(   3) O   3                  0.00083     0.44248   
   153. RY*(   4) O   3                  0.00043     0.78589   
   154. RY*(   5) O   3                  0.00024     1.31786   
   155. RY*(   6) O   3                  0.00019     1.77504   
   156. RY*(   7) O   3                  0.00014     1.61324   
   157. RY*(   8) O   3                  0.00006     1.25314   
   158. RY*(   9) O   3                  0.00006     3.86616   
   159. RY*(  10) O   3                  0.00005     1.81626   
   160. RY*(  11) O   3                  0.00001     1.25254   
   161. RY*(  12) O   3                  0.00001     2.22074   
   162. RY*(  13) O   3                  0.00000     4.65097   
   163. RY*(  14) O   3                  0.00001     3.49217   
   164. RY*(  15) O   3                  0.00000    14.05810   
   165. RY*(  16) O   3                  0.00001     1.53846   
   166. RY*(  17) O   3                  0.00001     3.34860   
   167. RY*(  18) O   3                  0.00000    13.96290   
   168. RY*(  19) O   3                  0.00000    49.15542   
   169. RY*(  20) O   3                  0.00000     2.97749   
   170. RY*(  21) O   3                  0.00000    13.95151   
   171. RY*(  22) O   3                  0.00001     2.68904   
   172. RY*(  23) O   3                  0.00001     3.35585   
   173. RY*(  24) O   3                  0.00000    13.85660   
   174. RY*(  25) O   3                  0.00000     4.76025   
   175. RY*(  26) O   3                  0.00000     3.25197   
   176. RY*(  27) O   3                  0.00000    13.83339   
   177. RY*(  28) O   3                  0.00000     4.96180   
   178. RY*(  29) O   3                  0.00000     4.66464   
   179. RY*(  30) O   3                  0.00000     5.14975   
   180. RY*(  31) O   3                  0.00000     4.92584   
   181. RY*(  32) O   3                  0.00000     4.83785   
   182. RY*(  33) O   3                  0.00000     4.56984   
   183. RY*(  34) O   3                  0.00000     5.02678   
   184. RY*(   1) N   4                  0.00331     0.62209   
   185. RY*(   2) N   4                  0.00235     0.92159   
   186. RY*(   3) N   4                  0.00090     1.00800   
   187. RY*(   4) N   4                  0.00060     1.19140   
   188. RY*(   5) N   4                  0.00038     1.24640   
   189. RY*(   6) N   4                  0.00023     2.29970   
   190. RY*(   7) N   4                  0.00015     2.89387   
   191. RY*(   8) N   4                  0.00010     1.94905   
   192. RY*(   9) N   4                  0.00007     2.34160   
   193. RY*(  10) N   4                  0.00004     2.84642   
   194. RY*(  11) N   4                  0.00004     3.85503   
   195. RY*(  12) N   4                  0.00000     3.86557   
   196. RY*(  13) N   4                  0.00001     1.18076   
   197. RY*(  14) N   4                  0.00001     2.54737   
   198. RY*(  15) N   4                  0.00000     9.89855   
   199. RY*(  16) N   4                  0.00001     0.76728   
   200. RY*(  17) N   4                  0.00001     4.27119   
   201. RY*(  18) N   4                  0.00000     9.93948   
   202. RY*(  19) N   4                  0.00001     1.72970   
   203. RY*(  20) N   4                  0.00001     2.43632   
   204. RY*(  21) N   4                  0.00000    10.05526   
   205. RY*(  22) N   4                  0.00000    34.72263   
   206. RY*(  23) N   4                  0.00001     2.35710   
   207. RY*(  24) N   4                  0.00000    10.31555   
   208. RY*(  25) N   4                  0.00001     0.84384   
   209. RY*(  26) N   4                  0.00000     2.69647   
   210. RY*(  27) N   4                  0.00000     9.62531   
   211. RY*(  28) N   4                  0.00000     3.87549   
   212. RY*(  29) N   4                  0.00000     3.94981   
   213. RY*(  30) N   4                  0.00000     3.92553   
   214. RY*(  31) N   4                  0.00000     4.08401   
   215. RY*(  32) N   4                  0.00000     4.13339   
   216. RY*(  33) N   4                  0.00001     4.09301   
   217. RY*(  34) N   4                  0.00000     4.36015   
   218. RY*(   1) C   5                  0.00573     0.90120   
   219. RY*(   2) C   5                  0.00182     0.58927   
   220. RY*(   3) C   5                  0.00155     1.48712   
   221. RY*(   4) C   5                  0.00112     1.09391   
   222. RY*(   5) C   5                  0.00087     1.52620   
   223. RY*(   6) C   5                  0.00049     1.10878   
   224. RY*(   7) C   5                  0.00022     1.51745   
   225. RY*(   8) C   5                  0.00019     2.25589   
   226. RY*(   9) C   5                  0.00013     1.79823   
   227. RY*(  10) C   5                  0.00007     2.74752   
   228. RY*(  11) C   5                  0.00007     1.88580   
   229. RY*(  12) C   5                  0.00005     2.68380   
   230. RY*(  13) C   5                  0.00002     1.81176   
   231. RY*(  14) C   5                  0.00003     2.27848   
   232. RY*(  15) C   5                  0.00000     5.23368   
   233. RY*(  16) C   5                  0.00000     1.84283   
   234. RY*(  17) C   5                  0.00000    20.47051   
   235. RY*(  18) C   5                  0.00000     6.53587   
   236. RY*(  19) C   5                  0.00000     1.77274   
   237. RY*(  20) C   5                  0.00000     2.78480   
   238. RY*(  21) C   5                  0.00000     6.54733   
   239. RY*(  22) C   5                  0.00001     2.12687   
   240. RY*(  23) C   5                  0.00001     0.96078   
   241. RY*(  24) C   5                  0.00000     5.81429   
   242. RY*(  25) C   5                  0.00000     2.64130   
   243. RY*(  26) C   5                  0.00000     2.72714   
   244. RY*(  27) C   5                  0.00000     6.11747   
   245. RY*(  28) C   5                  0.00000     3.44529   
   246. RY*(  29) C   5                  0.00000     3.36161   
   247. RY*(  30) C   5                  0.00000     3.53038   
   248. RY*(  31) C   5                  0.00000     3.54882   
   249. RY*(  32) C   5                  0.00000     3.55717   
   250. RY*(  33) C   5                  0.00000     3.35713   
   251. RY*(  34) C   5                  0.00000     3.37322   
   252. RY*(   1) C   6                  0.01328     0.79254   
   253. RY*(   2) C   6                  0.00536     1.51290   
   254. RY*(   3) C   6                  0.00417     1.44981   
   255. RY*(   4) C   6                  0.00310     1.52219   
   256. RY*(   5) C   6                  0.00113     1.38609   
   257. RY*(   6) C   6                  0.00087     1.66881   
   258. RY*(   7) C   6                  0.00078     1.18087   
   259. RY*(   8) C   6                  0.00038     1.48256   
   260. RY*(   9) C   6                  0.00024     1.72783   
   261. RY*(  10) C   6                  0.00022     1.18925   
   262. RY*(  11) C   6                  0.00009     1.92422   
   263. RY*(  12) C   6                  0.00007     5.57990   
   264. RY*(  13) C   6                  0.00004     1.62666   
   265. RY*(  14) C   6                  0.00003     5.00848   
   266. RY*(  15) C   6                  0.00003     2.48616   
   267. RY*(  16) C   6                  0.00001     0.91664   
   268. RY*(  17) C   6                  0.00001     2.44608   
   269. RY*(  18) C   6                  0.00000     7.18294   
   270. RY*(  19) C   6                  0.00000     8.87212   
   271. RY*(  20) C   6                  0.00001     0.93437   
   272. RY*(  21) C   6                  0.00000     6.98693   
   273. RY*(  22) C   6                  0.00000     2.11175   
   274. RY*(  23) C   6                  0.00001     2.51922   
   275. RY*(  24) C   6                  0.00000     7.06864   
   276. RY*(  25) C   6                  0.00000     2.94999   
   277. RY*(  26) C   6                  0.00000     7.13957   
   278. RY*(  27) C   6                  0.00000     6.90809   
   279. RY*(  28) C   6                  0.00000     3.35921   
   280. RY*(  29) C   6                  0.00000     3.34269   
   281. RY*(  30) C   6                  0.00000     3.33786   
   282. RY*(  31) C   6                  0.00000     3.75516   
   283. RY*(  32) C   6                  0.00000     3.80332   
   284. RY*(  33) C   6                  0.00000     3.70170   
   285. RY*(  34) C   6                  0.00000     3.88371   
   286. RY*(   1) O   7                  0.00323     0.48874   
   287. RY*(   2) O   7                  0.00133     0.36594   
   288. RY*(   3) O   7                  0.00080     0.52705   
   289. RY*(   4) O   7                  0.00041     0.99723   
   290. RY*(   5) O   7                  0.00017     1.60703   
   291. RY*(   6) O   7                  0.00015     1.32993   
   292. RY*(   7) O   7                  0.00013     1.84093   
   293. RY*(   8) O   7                  0.00011     1.45985   
   294. RY*(   9) O   7                  0.00007     1.96282   
   295. RY*(  10) O   7                  0.00005     3.51256   
   296. RY*(  11) O   7                  0.00002     3.53507   
   297. RY*(  12) O   7                  0.00003     1.67286   
   298. RY*(  13) O   7                  0.00002     1.49303   
   299. RY*(  14) O   7                  0.00001     2.97007   
   300. RY*(  15) O   7                  0.00000    13.91348   
   301. RY*(  16) O   7                  0.00000    49.10878   
   302. RY*(  17) O   7                  0.00000     2.92777   
   303. RY*(  18) O   7                  0.00000    13.86804   
   304. RY*(  19) O   7                  0.00000     4.46364   
   305. RY*(  20) O   7                  0.00000     2.52804   
   306. RY*(  21) O   7                  0.00000    13.79675   
   307. RY*(  22) O   7                  0.00000     3.99373   
   308. RY*(  23) O   7                  0.00000     3.30696   
   309. RY*(  24) O   7                  0.00000    13.79575   
   310. RY*(  25) O   7                  0.00001     3.01868   
   311. RY*(  26) O   7                  0.00000     3.40705   
   312. RY*(  27) O   7                  0.00000    14.01822   
   313. RY*(  28) O   7                  0.00000     4.95234   
   314. RY*(  29) O   7                  0.00000     4.77288   
   315. RY*(  30) O   7                  0.00000     5.21601   
   316. RY*(  31) O   7                  0.00000     4.81437   
   317. RY*(  32) O   7                  0.00000     4.93213   
   318. RY*(  33) O   7                  0.00000     4.90181   
   319. RY*(  34) O   7                  0.00000     4.75675   
   320. RY*(   1) N   8                  0.00262     0.91275   
   321. RY*(   2) N   8                  0.00223     0.60438   
   322. RY*(   3) N   8                  0.00076     2.05549   
   323. RY*(   4) N   8                  0.00055     1.30005   
   324. RY*(   5) N   8                  0.00034     1.48177   
   325. RY*(   6) N   8                  0.00028     1.57537   
   326. RY*(   7) N   8                  0.00017     2.11984   
   327. RY*(   8) N   8                  0.00012     1.85357   
   328. RY*(   9) N   8                  0.00008     3.06214   
   329. RY*(  10) N   8                  0.00004     2.60002   
   330. RY*(  11) N   8                  0.00001     4.18552   
   331. RY*(  12) N   8                  0.00001     2.11573   
   332. RY*(  13) N   8                  0.00000     4.06407   
   333. RY*(  14) N   8                  0.00001     1.93325   
   334. RY*(  15) N   8                  0.00000     9.72021   
   335. RY*(  16) N   8                  0.00000    34.00494   
   336. RY*(  17) N   8                  0.00001     1.80744   
   337. RY*(  18) N   8                  0.00000     9.57230   
   338. RY*(  19) N   8                  0.00001     0.57782   
   339. RY*(  20) N   8                  0.00000     2.53378   
   340. RY*(  21) N   8                  0.00000     9.75258   
   341. RY*(  22) N   8                  0.00000     0.93910   
   342. RY*(  23) N   8                  0.00001     2.70683   
   343. RY*(  24) N   8                  0.00000     9.00612   
   344. RY*(  25) N   8                  0.00000     3.82138   
   345. RY*(  26) N   8                  0.00000     2.88550   
   346. RY*(  27) N   8                  0.00000     9.81527   
   347. RY*(  28) N   8                  0.00000     3.84426   
   348. RY*(  29) N   8                  0.00000     4.00817   
   349. RY*(  30) N   8                  0.00000     3.96402   
   350. RY*(  31) N   8                  0.00000     3.86646   
   351. RY*(  32) N   8                  0.00000     4.43447   
   352. RY*(  33) N   8                  0.00000     4.12018   
   353. RY*(  34) N   8                  0.00000     3.99441   
   354. RY*(   1) H   9                  0.00077     1.16036   
   355. RY*(   2) H   9                  0.00038     0.71072   
   356. RY*(   3) H   9                  0.00029     0.81291   
   357. RY*(   4) H   9                  0.00020     1.48778   
   358. RY*(   5) H   9                  0.00016     1.99641   
   359. RY*(   6) H   9                  0.00007     2.07456   
   360. RY*(   7) H   9                  0.00004     2.41942   
   361. RY*(   8) H   9                  0.00001     1.57979   
   362. RY*(   9) H   9                  0.00000     8.03649   
   363. RY*(  10) H   9                  0.00001     8.13677   
   364. RY*(  11) H   9                  0.00001     1.67308   
   365. RY*(  12) H   9                  0.00000     8.29527   
   366. RY*(  13) H   9                  0.00001     3.35521   
   367. RY*(  14) H   9                  0.00001     3.49493   
   368. RY*(  15) H   9                  0.00001     3.84282   
   369. RY*(  16) H   9                  0.00001     3.58451   
   370. RY*(  17) H   9                  0.00000     3.74871   
   371. RY*(   1) H  10                  0.00059     1.02259   
   372. RY*(   2) H  10                  0.00033     0.64535   
   373. RY*(   3) H  10                  0.00021     1.06984   
   374. RY*(   4) H  10                  0.00016     1.54798   
   375. RY*(   5) H  10                  0.00010     2.51147   
   376. RY*(   6) H  10                  0.00006     1.99426   
   377. RY*(   7) H  10                  0.00001     1.30673   
   378. RY*(   8) H  10                  0.00002     3.54202   
   379. RY*(   9) H  10                  0.00002     1.17500   
   380. RY*(  10) H  10                  0.00000     7.75521   
   381. RY*(  11) H  10                  0.00000     8.15529   
   382. RY*(  12) H  10                  0.00000     7.30378   
   383. RY*(  13) H  10                  0.00000     3.67121   
   384. RY*(  14) H  10                  0.00000     3.26643   
   385. RY*(  15) H  10                  0.00000     3.82835   
   386. RY*(  16) H  10                  0.00001     3.83445   
   387. RY*(  17) H  10                  0.00000     3.34369   
   388. RY*(   1) H  11                  0.00075     0.83477   
   389. RY*(   2) H  11                  0.00068     1.40264   
   390. RY*(   3) H  11                  0.00039     1.75077   
   391. RY*(   4) H  11                  0.00027     0.73087   
   392. RY*(   5) H  11                  0.00011     1.27087   
   393. RY*(   6) H  11                  0.00006     1.95744   
   394. RY*(   7) H  11                  0.00004     2.28446   
   395. RY*(   8) H  11                  0.00002     3.35794   
   396. RY*(   9) H  11                  0.00000     8.61137   
   397. RY*(  10) H  11                  0.00000     1.66949   
   398. RY*(  11) H  11                  0.00000     7.78087   
   399. RY*(  12) H  11                  0.00000     7.66945   
   400. RY*(  13) H  11                  0.00001     3.51519   
   401. RY*(  14) H  11                  0.00000     3.19949   
   402. RY*(  15) H  11                  0.00000     3.65145   
   403. RY*(  16) H  11                  0.00001     3.70805   
   404. RY*(  17) H  11                  0.00000     3.32774   
   405. RY*(   1) H  12                  0.00068     0.82922   
   406. RY*(   2) H  12                  0.00048     1.62994   
   407. RY*(   3) H  12                  0.00041     1.64702   
   408. RY*(   4) H  12                  0.00024     1.10622   
   409. RY*(   5) H  12                  0.00010     1.00536   
   410. RY*(   6) H  12                  0.00010     1.31658   
   411. RY*(   7) H  12                  0.00004     3.61189   
   412. RY*(   8) H  12                  0.00002     1.84271   
   413. RY*(   9) H  12                  0.00000     8.05282   
   414. RY*(  10) H  12                  0.00000     1.68256   
   415. RY*(  11) H  12                  0.00000     7.89790   
   416. RY*(  12) H  12                  0.00000     8.08069   
   417. RY*(  13) H  12                  0.00001     3.50943   
   418. RY*(  14) H  12                  0.00000     3.43462   
   419. RY*(  15) H  12                  0.00000     3.75069   
   420. RY*(  16) H  12                  0.00000     3.46379   
   421. RY*(  17) H  12                  0.00000     3.53784   
   422. RY*(   1) C  13                  0.00242     0.88607   
   423. RY*(   2) C  13                  0.00148     0.95914   
   424. RY*(   3) C  13                  0.00122     0.96720   
   425. RY*(   4) C  13                  0.00013     1.25021   
   426. RY*(   5) C  13                  0.00010     1.72709   
   427. RY*(   6) C  13                  0.00006     1.25187   
   428. RY*(   7) C  13                  0.00003     1.22663   
   429. RY*(   8) C  13                  0.00001     1.28362   
   430. RY*(   9) C  13                  0.00000     1.47875   
   431. RY*(  10) C  13                  0.00000    22.55170   
   432. RY*(  11) C  13                  0.00000     1.36672   
   433. RY*(  12) C  13                  0.00000     1.87108   
   434. RY*(  13) C  13                  0.00000     1.40575   
   435. RY*(  14) C  13                  0.00001     2.49076   
   436. RY*(  15) C  13                  0.00000     6.39647   
   437. RY*(  16) C  13                  0.00001     1.22694   
   438. RY*(  17) C  13                  0.00001     1.99445   
   439. RY*(  18) C  13                  0.00000     6.22849   
   440. RY*(  19) C  13                  0.00001     1.17312   
   441. RY*(  20) C  13                  0.00000     2.52924   
   442. RY*(  21) C  13                  0.00000     6.45289   
   443. RY*(  22) C  13                  0.00000     1.55387   
   444. RY*(  23) C  13                  0.00000     1.98732   
   445. RY*(  24) C  13                  0.00000     5.72976   
   446. RY*(  25) C  13                  0.00000     0.61098   
   447. RY*(  26) C  13                  0.00000     2.16342   
   448. RY*(  27) C  13                  0.00000     6.00570   
   449. RY*(  28) C  13                  0.00000     3.62756   
   450. RY*(  29) C  13                  0.00000     3.52988   
   451. RY*(  30) C  13                  0.00000     3.62763   
   452. RY*(  31) C  13                  0.00000     3.62221   
   453. RY*(  32) C  13                  0.00000     3.65251   
   454. RY*(  33) C  13                  0.00000     3.59528   
   455. RY*(  34) C  13                  0.00000     3.48444   
   456. RY*(   1) H  14                  0.00036     0.83044   
   457. RY*(   2) H  14                  0.00025     1.56010   
   458. RY*(   3) H  14                  0.00013     0.74012   
   459. RY*(   4) H  14                  0.00010     2.76650   
   460. RY*(   5) H  14                  0.00004     1.50669   
   461. RY*(   6) H  14                  0.00000     7.61213   
   462. RY*(   7) H  14                  0.00001     0.97002   
   463. RY*(   8) H  14                  0.00000     3.13950   
   464. RY*(   9) H  14                  0.00000     7.49380   
   465. RY*(  10) H  14                  0.00000     1.02459   
   466. RY*(  11) H  14                  0.00000     3.41821   
   467. RY*(  12) H  14                  0.00000     6.65088   
   468. RY*(  13) H  14                  0.00000     3.85419   
   469. RY*(  14) H  14                  0.00000     3.55930   
   470. RY*(  15) H  14                  0.00000     3.74632   
   471. RY*(  16) H  14                  0.00000     3.76488   
   472. RY*(  17) H  14                  0.00000     3.42430   
   473. RY*(   1) H  15                  0.00072     0.79845   
   474. RY*(   2) H  15                  0.00025     1.16096   
   475. RY*(   3) H  15                  0.00017     1.07879   
   476. RY*(   4) H  15                  0.00014     2.33332   
   477. RY*(   5) H  15                  0.00008     2.13486   
   478. RY*(   6) H  15                  0.00006     1.39795   
   479. RY*(   7) H  15                  0.00003     1.57471   
   480. RY*(   8) H  15                  0.00000     2.41265   
   481. RY*(   9) H  15                  0.00000     7.71945   
   482. RY*(  10) H  15                  0.00000     7.82718   
   483. RY*(  11) H  15                  0.00001     1.65095   
   484. RY*(  12) H  15                  0.00000     8.08376   
   485. RY*(  13) H  15                  0.00000     3.59261   
   486. RY*(  14) H  15                  0.00000     3.66320   
   487. RY*(  15) H  15                  0.00000     3.85873   
   488. RY*(  16) H  15                  0.00000     3.38514   
   489. RY*(  17) H  15                  0.00000     3.90669   
   490. RY*(   1) H  16                  0.00040     0.84380   
   491. RY*(   2) H  16                  0.00024     1.78749   
   492. RY*(   3) H  16                  0.00021     1.58418   
   493. RY*(   4) H  16                  0.00008     0.95121   
   494. RY*(   5) H  16                  0.00003     1.29878   
   495. RY*(   6) H  16                  0.00003     1.62171   
   496. RY*(   7) H  16                  0.00000     1.30277   
   497. RY*(   8) H  16                  0.00000     3.29365   
   498. RY*(   9) H  16                  0.00000     7.21814   
   499. RY*(  10) H  16                  0.00000     7.39159   
   500. RY*(  11) H  16                  0.00000     3.32258   
   501. RY*(  12) H  16                  0.00000     7.42656   
   502. RY*(  13) H  16                  0.00000     3.47430   
   503. RY*(  14) H  16                  0.00000     3.65414   
   504. RY*(  15) H  16                  0.00000     3.82407   
   505. RY*(  16) H  16                  0.00000     3.40177   
   506. RY*(  17) H  16                  0.00000     3.70873   
   507. RY*(   1) C  17                  0.00212     0.87404   
   508. RY*(   2) C  17                  0.00097     1.41051   
   509. RY*(   3) C  17                  0.00082     0.69315   
   510. RY*(   4) C  17                  0.00031     1.29248   
   511. RY*(   5) C  17                  0.00022     1.21124   
   512. RY*(   6) C  17                  0.00011     1.39200   
   513. RY*(   7) C  17                  0.00004     1.14921   
   514. RY*(   8) C  17                  0.00004     2.32000   
   515. RY*(   9) C  17                  0.00002     0.94349   
   516. RY*(  10) C  17                  0.00000     2.72065   
   517. RY*(  11) C  17                  0.00000     0.44672   
   518. RY*(  12) C  17                  0.00000     2.57240   
   519. RY*(  13) C  17                  0.00000     1.95663   
   520. RY*(  14) C  17                  0.00000     1.60014   
   521. RY*(  15) C  17                  0.00000     6.41873   
   522. RY*(  16) C  17                  0.00000    20.17888   
   523. RY*(  17) C  17                  0.00000     1.80923   
   524. RY*(  18) C  17                  0.00000     6.69804   
   525. RY*(  19) C  17                  0.00001     0.83268   
   526. RY*(  20) C  17                  0.00000     2.04907   
   527. RY*(  21) C  17                  0.00000     6.86459   
   528. RY*(  22) C  17                  0.00000     2.42225   
   529. RY*(  23) C  17                  0.00000     1.58697   
   530. RY*(  24) C  17                  0.00000     6.78715   
   531. RY*(  25) C  17                  0.00001     1.05796   
   532. RY*(  26) C  17                  0.00000     1.70363   
   533. RY*(  27) C  17                  0.00000     6.48578   
   534. RY*(  28) C  17                  0.00000     3.58357   
   535. RY*(  29) C  17                  0.00000     3.58709   
   536. RY*(  30) C  17                  0.00000     3.62434   
   537. RY*(  31) C  17                  0.00000     3.56796   
   538. RY*(  32) C  17                  0.00000     3.55702   
   539. RY*(  33) C  17                  0.00000     3.44178   
   540. RY*(  34) C  17                  0.00000     3.52588   
   541. RY*(   1) H  18                  0.00047     1.00492   
   542. RY*(   2) H  18                  0.00026     1.45810   
   543. RY*(   3) H  18                  0.00012     2.05249   
   544. RY*(   4) H  18                  0.00009     2.01626   
   545. RY*(   5) H  18                  0.00008     1.62378   
   546. RY*(   6) H  18                  0.00006     1.95117   
   547. RY*(   7) H  18                  0.00002     2.33763   
   548. RY*(   8) H  18                  0.00001     1.13719   
   549. RY*(   9) H  18                  0.00000     6.98678   
   550. RY*(  10) H  18                  0.00000     8.27329   
   551. RY*(  11) H  18                  0.00000     1.42443   
   552. RY*(  12) H  18                  0.00000     8.18049   
   553. RY*(  13) H  18                  0.00000     3.54274   
   554. RY*(  14) H  18                  0.00000     3.71865   
   555. RY*(  15) H  18                  0.00000     3.67816   
   556. RY*(  16) H  18                  0.00000     3.43248   
   557. RY*(  17) H  18                  0.00000     3.57326   
   558. RY*(   1) H  19                  0.00048     1.07544   
   559. RY*(   2) H  19                  0.00029     1.41036   
   560. RY*(   3) H  19                  0.00013     1.88000   
   561. RY*(   4) H  19                  0.00010     2.59510   
   562. RY*(   5) H  19                  0.00007     2.52146   
   563. RY*(   6) H  19                  0.00004     0.71757   
   564. RY*(   7) H  19                  0.00001     0.96709   
   565. RY*(   8) H  19                  0.00001     1.22947   
   566. RY*(   9) H  19                  0.00000     7.99518   
   567. RY*(  10) H  19                  0.00001     2.29632   
   568. RY*(  11) H  19                  0.00000     7.58130   
   569. RY*(  12) H  19                  0.00000     7.92382   
   570. RY*(  13) H  19                  0.00001     3.46327   
   571. RY*(  14) H  19                  0.00000     3.60755   
   572. RY*(  15) H  19                  0.00000     3.71444   
   573. RY*(  16) H  19                  0.00000     3.58379   
   574. RY*(  17) H  19                  0.00000     3.79339   
   575. RY*(   1) H  20                  0.00045     1.09832   
   576. RY*(   2) H  20                  0.00024     1.49046   
   577. RY*(   3) H  20                  0.00012     1.17075   
   578. RY*(   4) H  20                  0.00011     2.70206   
   579. RY*(   5) H  20                  0.00009     1.10305   
   580. RY*(   6) H  20                  0.00007     2.54670   
   581. RY*(   7) H  20                  0.00002     1.69471   
   582. RY*(   8) H  20                  0.00002     1.79327   
   583. RY*(   9) H  20                  0.00000     8.44785   
   584. RY*(  10) H  20                  0.00000     1.39330   
   585. RY*(  11) H  20                  0.00000     7.67317   
   586. RY*(  12) H  20                  0.00000     7.32898   
   587. RY*(  13) H  20                  0.00000     3.63351   
   588. RY*(  14) H  20                  0.00000     3.16885   
   589. RY*(  15) H  20                  0.00000     3.91643   
   590. RY*(  16) H  20                  0.00000     3.87362   
   591. RY*(  17) H  20                  0.00000     3.44033   
   592. BD*(   1)Zn   1 - O   7          0.26557    -0.48478  46(g),604(v),45(g),53(g)
                                                    602(g),594(r)
   593. BD*(   1) C   2 - O   3          0.03624     0.17068   
   594. BD*(   2) C   2 - O   3          0.38411    -0.30331  593(g),610(v),116(g),118(g)
                                                    117(g),592(r),611(v),152(g)
                                                    119(g)
   595. BD*(   1) C   2 - N   4          0.05942     0.15418   
   596. BD*(   1) C   2 - C  17          0.03457     0.08563   
   597. BD*(   1) N   4 - C   5          0.02042     0.02245   
   598. BD*(   1) N   4 - H  11          0.01243     0.11082   
   599. BD*(   1) C   5 - C   6          0.06026     0.03088   
   600. BD*(   1) C   5 - H   9          0.01476     0.07706   
   601. BD*(   1) C   5 - H  10          0.00954     0.09537   
   602. BD*(   1) C   6 - O   7          0.02216     0.15924   
   603. BD*(   1) C   6 - N   8          0.05641     0.16016   
   604. BD*(   2) C   6 - N   8          0.33704    -0.35520  592(v),600(v),259(g),597(v)
                                                    609(v)
   605. BD*(   1) N   8 - H  12          0.01417     0.09671   
   606. BD*(   1) N   8 - C  13          0.01100     0.02324   
   607. BD*(   1) C  13 - H  14          0.00540     0.13857   
   608. BD*(   1) C  13 - H  15          0.00404     0.12978   
   609. BD*(   1) C  13 - H  16          0.00796     0.12272   
   610. BD*(   1) C  17 - H  18          0.00434     0.14946   
   611. BD*(   1) C  17 - H  19          0.00426     0.14741   
   612. BD*(   1) C  17 - H  20          0.00292     0.14417   
       -------------------------------
              Total Lewis   96.45528  ( 98.4238%)
        Valence non-Lewis    1.41240  (  1.4412%)
        Rydberg non-Lewis    0.13232  (  0.1350%)
       -------------------------------
            Total unit  1   98.00000  (100.0000%)
           Charge unit  1    2.00000
 Sorting of NBOs:                   22   23   29   25   27   36   32   37   33   35
 Sorting of NBOs:                   31   34   38   39   24   30   26   28   11    2
 Sorting of NBOs:                   12    4    6   51   15   48   14    7    8   43
 Sorting of NBOs:                   40   41    5   42   44   10    9   18   17   16
 Sorting of NBOs:                   21   20   19    3   13    1   49   52   50  592
 Sorting of NBOs:                  604  594   47   46   45  597  606  599  600  596
 Sorting of NBOs:                  601  605  598  609  608  607  612  611  610  595
 Sorting of NBOs:                  602  603  593   55  150  287   53   54  151  152
 Sorting of NBOs:                  517  286  288  338   57  219  321  446  184   56
 Sorting of NBOs:                   59  372  509  355  563  391  458   77  199  116
 Sorting of NBOs:                  153  252  473  356  405  456  525  388  490  208
 Sorting of NBOs:                  507  422  218  320  267  185  271  123  341  515
 Sorting of NBOs:                  493  423  240  564  424  462  289  541  409  186
 Sorting of NBOs:                  127  371  465   71  531  373  558  475  221  575
 Sorting of NBOs:                  579  408  223  137  548  513  119  354  474  577
 Sorting of NBOs:                  440   58  379   60  196  258  261  187  131  511
 Sorting of NBOs:                  104  428  437  565  188  425  427  160  157   89
 Sorting of NBOs:                   86  392   92  429   95   98  510  494  323  496
 Sorting of NBOs:                  377  410  154  291   74  432  256  120  512  584
 Sorting of NBOs:                  478  389  434  135  559  508  551  254  542  293
 Sorting of NBOs:                  430  324  259   84  220  357  576  298   78   75
 Sorting of NBOs:                  460  253  224  255  222  165  374  126  443  457
 Sorting of NBOs:                  479  325  361  118  492  529   72  520   81  290
 Sorting of NBOs:                  156  495  545  264  406  407  483  257  397  122
 Sorting of NBOs:                  297  364  414  581  532  117  426  260  202  121
 Sorting of NBOs:                  390  236  155  491  582  226  336  523  230  159
 Sorting of NBOs:                  292  412  233  327  433  560  228  262  333  191
 Sorting of NBOs:                   68  546  519  393  294  444  376  438  358  544
 Sorting of NBOs:                  526  543  322  359  273  331  326  239  477  447
 Sorting of NBOs:                  125  161  225   80   63  231  394  567  189  129
 Sorting of NBOs:                  514  476  547  192  206  480  360  528  203  268
 Sorting of NBOs:                  266  435  124  375  274  562  305  441  339  580
 Sorting of NBOs:                  197  518  132  561  329  242  229  171  209  578
 Sorting of NBOs:                  342  138  516  243  227  459  237  193  345  190
 Sorting of NBOs:                  302  276  299  169  310  328  463  588  143  401
 Sorting of NBOs:                  175  384  145  497  144  308  500  404  281  280
 Sorting of NBOs:                  387  166  366  172  250  395  279  246  251  488
 Sorting of NBOs:                  505  311  466  472  556  418  591  539  245  570
 Sorting of NBOs:                  420  502  455  163  367  147  417  295  400  540
 Sorting of NBOs:                  450  247  296  421  378  553  248  538  249  469
 Sorting of NBOs:                  537  557  534  573  369  535  485  454  571  411
 Sorting of NBOs:                  146  452  536  449  451  587  402  453  503  486
 Sorting of NBOs:                  383  555  284  403  506  572  554  470  370  419
 Sorting of NBOs:                  148  282  471  574  283  344  504  149  385  386
 Sorting of NBOs:                  368  347  468  194  487  195  158  350  590  211
 Sorting of NBOs:                  285  489  589  213  212  140  349  307  353  348
 Sorting of NBOs:                  332  214  216  352  215  330  200  217  351  304
 Sorting of NBOs:                  182  162  178  319  174  314  316   90   87   96
 Sorting of NBOs:                  181   93  105   99  318  102  180  317  313  177
 Sorting of NBOs:                  265  183  179  128  315  232  141  263  445  241
 Sorting of NBOs:                  448  244  439  110  108  107  109  113  114  115
 Sorting of NBOs:                  111  112  436  521  442  533  235  238   66  467
 Sorting of NBOs:                  524  530  527  142  278  136  549  272  133  275
 Sorting of NBOs:                  277  269  498  130  139  382  586  499   76  501
 Sorting of NBOs:                   73   79   85   82  464  568  461  399  585  481
 Sorting of NBOs:                  380  398  482  415  569  566  362  413  416  484
 Sorting of NBOs:                  363  381  552  550  365  583  396  270  343  134
 Sorting of NBOs:                  337  210  334  340  346  198  201  204  207  309
 Sorting of NBOs:                  306  176  173  303  300  170  167   69  312   64
 Sorting of NBOs:                   83  164   91   88   94   97  100  106  103  522
 Sorting of NBOs:                  234  431  335  205   70   65  101  301  168   67
 Sorting of NBOs:                   62   61
 Reordering of NBOs for storage:    22   23   29   25   27   36   32   37   33   35
 Reordering of NBOs for storage:    31   34   38   39   24   30   26   28   11    2
 Reordering of NBOs for storage:    12    4    6   51   15   48   14    7    8   43
 Reordering of NBOs for storage:    40   41    5   42   44   10    9   18   17   16
 Reordering of NBOs for storage:    21   20   19    3   13    1   49   52   50  592
 Reordering of NBOs for storage:   604  594   47   46   45  597  606  599  600  596
 Reordering of NBOs for storage:   601  605  598  609  608  607  612  611  610  595
 Reordering of NBOs for storage:   602  603  593   55  150  287   53   54  151  152
 Reordering of NBOs for storage:   517  286  288  338   57  219  321  446  184   56
 Reordering of NBOs for storage:    59  372  509  355  563  391  458   77  199  116
 Reordering of NBOs for storage:   153  252  473  356  405  456  525  388  490  208
 Reordering of NBOs for storage:   507  422  218  320  267  185  271  123  341  515
 Reordering of NBOs for storage:   493  423  240  564  424  462  289  541  409  186
 Reordering of NBOs for storage:   127  371  465   71  531  373  558  475  221  575
 Reordering of NBOs for storage:   579  408  223  137  548  513  119  354  474  577
 Reordering of NBOs for storage:   440   58  379   60  196  258  261  187  131  511
 Reordering of NBOs for storage:   104  428  437  565  188  425  427  160  157   89
 Reordering of NBOs for storage:    86  392   92  429   95   98  510  494  323  496
 Reordering of NBOs for storage:   377  410  154  291   74  432  256  120  512  584
 Reordering of NBOs for storage:   478  389  434  135  559  508  551  254  542  293
 Reordering of NBOs for storage:   430  324  259   84  220  357  576  298   78   75
 Reordering of NBOs for storage:   460  253  224  255  222  165  374  126  443  457
 Reordering of NBOs for storage:   479  325  361  118  492  529   72  520   81  290
 Reordering of NBOs for storage:   156  495  545  264  406  407  483  257  397  122
 Reordering of NBOs for storage:   297  364  414  581  532  117  426  260  202  121
 Reordering of NBOs for storage:   390  236  155  491  582  226  336  523  230  159
 Reordering of NBOs for storage:   292  412  233  327  433  560  228  262  333  191
 Reordering of NBOs for storage:    68  546  519  393  294  444  376  438  358  544
 Reordering of NBOs for storage:   526  543  322  359  273  331  326  239  477  447
 Reordering of NBOs for storage:   125  161  225   80   63  231  394  567  189  129
 Reordering of NBOs for storage:   514  476  547  192  206  480  360  528  203  268
 Reordering of NBOs for storage:   266  435  124  375  274  562  305  441  339  580
 Reordering of NBOs for storage:   197  518  132  561  329  242  229  171  209  578
 Reordering of NBOs for storage:   342  138  516  243  227  459  237  193  345  190
 Reordering of NBOs for storage:   302  276  299  169  310  328  463  588  143  401
 Reordering of NBOs for storage:   175  384  145  497  144  308  500  404  281  280
 Reordering of NBOs for storage:   387  166  366  172  250  395  279  246  251  488
 Reordering of NBOs for storage:   505  311  466  472  556  418  591  539  245  570
 Reordering of NBOs for storage:   420  502  455  163  367  147  417  295  400  540
 Reordering of NBOs for storage:   450  247  296  421  378  553  248  538  249  469
 Reordering of NBOs for storage:   537  557  534  573  369  535  485  454  571  411
 Reordering of NBOs for storage:   146  452  536  449  451  587  402  453  503  486
 Reordering of NBOs for storage:   383  555  284  403  506  572  554  470  370  419
 Reordering of NBOs for storage:   148  282  471  574  283  344  504  149  385  386
 Reordering of NBOs for storage:   368  347  468  194  487  195  158  350  590  211
 Reordering of NBOs for storage:   285  489  589  213  212  140  349  307  353  348
 Reordering of NBOs for storage:   332  214  216  352  215  330  200  217  351  304
 Reordering of NBOs for storage:   182  162  178  319  174  314  316   90   87   96
 Reordering of NBOs for storage:   181   93  105   99  318  102  180  317  313  177
 Reordering of NBOs for storage:   265  183  179  128  315  232  141  263  445  241
 Reordering of NBOs for storage:   448  244  439  110  108  107  109  113  114  115
 Reordering of NBOs for storage:   111  112  436  521  442  533  235  238   66  467
 Reordering of NBOs for storage:   524  530  527  142  278  136  549  272  133  275
 Reordering of NBOs for storage:   277  269  498  130  139  382  586  499   76  501
 Reordering of NBOs for storage:    73   79   85   82  464  568  461  399  585  481
 Reordering of NBOs for storage:   380  398  482  415  569  566  362  413  416  484
 Reordering of NBOs for storage:   363  381  552  550  365  583  396  270  343  134
 Reordering of NBOs for storage:   337  210  334  340  346  198  201  204  207  309
 Reordering of NBOs for storage:   306  176  173  303  300  170  167   69  312   64
 Reordering of NBOs for storage:    83  164   91   88   94   97  100  106  103  522
 Reordering of NBOs for storage:   234  431  335  205   70   65  101  301  168   67
 Reordering of NBOs for storage:    62   61
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  
 Labels of output orbitals:  BD  BD  BD  LP  BD  LP  BD  BD  BD  LP  LP  LP  BD  LP  LP  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  BD  BD  LP  LP  LP  BD* BD* BD* LP* LP* LP* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 1\1\GINC-LONG-70A4001LUX\SP\RB3PW91\6-311++G(3df,3pd)\C5H10N2O2Zn1(2+)
 \LONG\28-Jun-2020\0\\# b3pw91/6-311++g(3df,3pd) pop=(nbo,savenbo) geom
 =connectivity\\5h8x\\2,1\Zn,0,0.75944,-0.394874,-0.223311\C,0,2.982754
 ,-2.517874,-1.579896\O,0,2.282721,-1.467935,-1.704189\N,0,2.440382,-3.
 710626,-1.189861\C,0,1.003443,-3.900075,-0.976185\C,0,0.52521,-3.44034
 9,0.408889\O,0,0.989446,-2.369824,0.926792\N,0,-0.44869,-4.177811,0.98
 2495\H,0,0.450045,-3.264179,-1.679137\H,0,0.750472,-4.948939,-1.163896
 \H,0,3.055537,-4.505569,-1.064943\H,0,-0.804058,-4.981658,0.474959\C,0
 ,-1.213728,-3.747568,2.169125\H,0,-1.371671,-4.601591,2.835757\H,0,-0.
 641506,-2.978416,2.691711\H,0,-2.1737,-3.328579,1.845188\C,0,4.469945,
 -2.510876,-1.884282\H,0,4.616405,-2.327449,-2.955342\H,0,4.942818,-1.6
 86474,-1.34117\H,0,4.96965,-3.44888,-1.62136\\Version=ES64L-G09RevD.01
 \State=1-A\HF=-2235.14745\RMSD=7.429e-09\Dipole=-1.1929575,-0.0021962,
 0.1778458\Quadrupole=3.8936342,10.2096604,-14.1032946,0.1793383,-14.73
 82279,-0.9756288\PG=C01 [X(C5H10N2O2Zn1)]\\@


 NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE.

                               -- ENRICO FERMI (?)
 Job cpu time:       0 days  0 hours 57 minutes 40.5 seconds.
 File lengths (MBytes):  RWF=    194 Int=      0 D2E=      0 Chk=     14 Scr=      1
 Normal termination of Gaussian 09 at Sun Jun 28 15:04:06 2020.
